Susan Rempe

Distinguished Member of the Technical Staff

Author profile picture

Distinguished Member of the Technical Staff

slrempe@sandia.gov

Google Scholar

(505) 845-0253

Sandia National Laboratories, New Mexico
 P.O. Box 5800
 Albuquerque, NM 87185-1315

Biography

Dr. Susan Rempe is a Distinguished Member of the Technical Staff at Sandia National Labs in Albuquerque, New Mexico. She also holds Adjunct and Research Professor positions in Biology and Chemical and Biological Engineering at the University of New Mexico. Her current work focuses on theoretical studies and molecular simulations of solutions, polymers, and biomolecules. In addition to expanding our basic science understanding, insights from those studies inform synthesis of new materials for water purification, energy storage, gas (CO2) separations, new molecules for cancer treatment, and antimicrobials.

Education

Bachelor’s Degrees:

Premedical Sciences (History and German Concentrations), Columbia University

Chemistry, University of Montana; Advisor: Dr. Richard J. Field

Awards: National Science Foundation Summer Undergraduate Research Grant, American Chemical Society Undergraduate Department Award, American Institute of Chemists Undergraduate Department Award

Master’s Degree: Chemistry, University of Washington; Advisor: Dr. Robert O. Watts

Doctoral Degree: Chemistry, University of Washington; Advisor: Dr. Robert O. Watts

Postdoctoral Fellowship: Theoretical Division, Los Alamos National Laboratory; Advisors: Dr. Lawrence Pratt and Dr. Tony Redondo

As an undergraduate, Rempe studied the famous Belousov-Zhabotinsky oscillating chemical reaction in collaboration with Dr. Richard J. Field and funded by an undergraduate research grant from the NSF. She earned her Ph.D. in physical chemistry from the University of Washington working with Dr. Robert O. Watts on the theory of vibrational spectroscopy applied to force field development for molecular simulations.  As a graduate student, she helped develop the University of Washington’s first computational chemistry course, which won an educational prize from the Department of Energy. In addition, she was a recipient of the Ringold Outstanding Graduate Student Fellowship, Association for Women in Science Graduate Fellowship, and Shell Graduate Research Fellowship. During her postdoctoral fellowship at Los Alamos National Laboratory, she worked with Dr. Lawrence Pratt and Dr. Tony Redondo on a new theoretical framework for studying liquid state properties.

Research Interests

Rempe’s research interests include: biomolecular structure-dynamics-function relationships, membranes for selective transport, ion channels, enzyme-ligand binding and catalysis, solvation and transport theory, and ab initio simulations.

Graphic of Susan Rempe's research (ion selective channel, ion hydration, enzyme catalytic mechanism, carbonate solvents for batteried, hydrophobic interactions)

Publications

Susan Rempe, Zhifeng Jing, Joshua Rackers, Lawrence Pratt, Chengwen Liu, Pengyu Ren, (2022). K Channel Transport: Hard Knocks, Soft Knocks, Other? Biological Chemistry Department Seminar Document ID: 1653610

George Bachand, Susan Rempe, Monica Marie Manginell, Eric Nicholas Coker, Arjun Sharma, Rong-an Chiang, Isaac Nardi, JuanM. Vanegas, (2022). Stability of carbonic anhydrase under industrial operating conditions for CO2 capture ACS Spring 2023 Document ID: 1653132

Arjun Sharma, Stephen Percival, Susan Rempe, Juan Vanegas, (2022). Transport and energetics of carbon dioxide in ionic liquids at aqueous interfaces ACS Spring Meeting 2023 Document ID: 1653391

Cole Allen, Susan Rempe, Timothy S Zwier, Pengyu Ren, (2022). Trapping Ca+ inside a Molecular Cavity: Computational study of the potential energy surfaces for Ca+-[n]cycloparaphenylene, n=5-12 Phys Chem Chem Phys https://www.osti.gov/search/identifier:1894611 Document ID: 1641747

Diego Gomez, Lawrence Pratt, Dilip Asthagiri, Susan Rempe, (2022). Hydrated anions: From clusters to bulk solution with quasi-chemical theory Acc Chem Res https://www.osti.gov/search/identifier:1894605 Document ID: 1640776

Mark J. Stevens, Susan Rempe, (2022). Carboxylate Binding Prefers Two Cations to One Phys Chem Chem Phys https://www.osti.gov/search/identifier:1894604 Document ID: 1640783

George Bachand, Susan Rempe, Monica Marie Manginell, Eric Nicholas Coker, Rong-an Chiang, Arjun Sharma, Isaac Nardi, (2022). Engineered living materials for capture, conversion, and recycling technologies Document ID: 1618859

Susan Rempe, Zhifeng Jing, Joshua Rackers, Lawrence Pratt, Chengwen Liu, Pengyu Ren, (2022). Potassium channel ion transport mechanism with electronic polarization ACS Southwest Regional Meeting Document ID: 1607120

Erik David Spoerke, Susan Rempe, George Bachand, Stephen Percival, Amanda Sheree Peretti, Leo J Small, Krista Hilmas, Anastasia Gennadyevna Ilgen, Guangping Xu, Pengyu Ren, Justin Gourary, (2022). Bio-Inspired Harvesting of Rare Earth Metals 2022 TechConnect World Innovation Conference & Expo Document ID: 1540775

Justin Gourary, Pengyu Ren, Erik David Spoerke, Susan Rempe, George Bachand, Stephen Percival, Leo J Small, Amanda Sheree Peretti, (2022). Computational Support Informing Bioinspired Harvesting of Rare Earth Metals Sandia Academic Alliance Spring UT Austin Research Poster Session Document ID: 1481598

Susan Rempe, Calen John Leverant, Mark K. Kinnan, Jeff greathouse, Chad Priest, (2022). Quantum Calculations of VX Ammonolysis and Hydrolysis Pathways via Hydrated Lithium Nitride Int. J. Mol. Sci. https://www.osti.gov/search/identifier:1845385 Document ID: 1404324

Mark K. Kinnan, Patrick D Burton, Jeffery A. Greathouse, Chad Priest, Calen John Leverant, Thomas John Fisher, Susan Rempe, Todd M Alam, David J McGarvey, BIll Creasy, (2021). CB10412 – Bulk CWA Destruction https://www.osti.gov/search/identifier:1835015 Document ID: 1403368

Susan Rempe, Dongmei Ye, Lea El Khoury, David Mobley, (2021). Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site Int. J. Mol. Sci. https://www.osti.gov/search/identifier:1838185 Document ID: 1404152

Susan Rempe, Diego Gomez, Lawrence R Pratt, David M Rogers, (2021). Free energies of hydrated halide anions: High through-put computations on clusters to treat rough energy-landscapes Molecules https://www.osti.gov/search/identifier:1834118 Document ID: 1391678

Susan Rempe, Po-Chao Wen, E. Tajkhorshid, (2021). Revisiting Lipid II Binding by Teixobactin Oligomers in Membrane using MD Simulations Bps2022 Document ID: 1391682

Susan Rempe, (2021). K Channel Transport: Hard Knocks, Soft Knocks, Other? TSRC WorkshopBiophysics of Ion Channels Document ID: 1342932

Henry Ashbaugh, Dilipkumar Asthagiri, Thomas Beck, Susan Rempe, (2021). Tribute to Lawrence R. Pratt J Phys Chem B https://www.osti.gov/search/identifier:1820412 Document ID: 1342950

Stephen Percival, Sara Russo, Chad Priest, Ryan Hill, James A. Ohlhausen, Leo J Small, Susan Rempe, Erik David Spoerke, (2021). Bio-Inspired Incorporation of Phenylalanine Enhances Ionic Selectivity in Layer-by-Layer Deposited Polyelectrolyte Films Soft Matter https://www.osti.gov/search/identifier:1810345 Document ID: 1330749

Susan Rempe, Zhifeng Jing, Joshua Rackers, Lawrence Pratt, Chengwen Liu, Pengyu Ren, (2021). Thermodynamics of ion binding and occupancy in potassium channels Chemical Science https://www.osti.gov/search/identifier:1810365 Document ID: 1330370

Susan Rempe, Mark J. Stevens, (2021). Ion specific effects in carboxylate binding sites J Phys Chem B https://www.osti.gov/search/identifier:1778054 Document ID: 1281050

Susan Rempe, MR VanGordon, LA Prignano, RE Dempski, SW Rick, (2021). Channelrhodopsin C1C2: Photocycle kinetics and interactions near the central gate Biophysical Journal https://www.osti.gov/search/identifier:1778036 Document ID: 1281835

Susan Rempe, AHM Golam Hyder, Brian A Morales, Malynda A. Cappelle, Stephen Percival, Leo J Small, Erik David Spoerke, W. Shane Walker, (2021). Evaluation of electrodialysis desalination performance of novel bioinspired and conventional ion exchange membranes with sodium chloride feed solutions Membranes https://www.osti.gov/search/identifier:1778037 Document ID: 1281843

Susan Rempe, Yaqin Fu, Ying-Bing Jiang, Darren Dunphy, Haifeng Xiong, Eric Nicholas Coker, Stan Chou, Hongxia Zhang, Juan Vanegas, Jonas G. Croissant, Joseph Cecchi, Jeffrey Brinker, (2021). Ultra-thin enzymatic liquid membrane for CO2 separation and capture Nat. Commun. https://www.osti.gov/search/identifier:1773286 Document ID: 1281045

Susan Rempe, Alex M. Maldonado, Yasemin Basdogan, Joshua T. Berryman, John A. Keith, (2021). First principles modeling of chemistry in mixed solvents: Where to go from here? J. Chem. Phys. https://www.osti.gov/search/identifier:1772027 Document ID: 1279930

Susan Rempe, J. Lubkowski, J.M. Vanegas, W.K. Chan, P. Lorenzi, J.N. Weinstein, S. Sukharev, D. Fushman, A. Anishkin, A. Wlodawer, (2021). Mechanism of catalysis by L-asparaginase Biochem. https://www.osti.gov/search/identifier:1772028 Document ID: 1279939

Susan Rempe, Cetuk Hannah, A. Anishkin, Alison J. Scott, Robert K. Ernst, (2021). Partitioning of seven different classes of antibiotics into LPS monolayers supports three different permeation mechanisms through the outer bacterial membrane Langmuir https://www.osti.gov/search/identifier:1810400 Document ID: 1279934

Susan Rempe, Yasemin Basdogan, Mitchell C. Groenenboom, Ethan Henderson, Sandip De, John A. Keith, (2021). Machine Learning Guided Approach for Studying Solvation Environments J. Chem. Theory Comput. https://www.osti.gov/search/identifier:1770792 Document ID: 1279929

Susan Rempe, Ajay Muralidharan, Mangesh I. Chaudhari, Lawrence R. Pratt, (2021). Molecular dynamics of lithium ion transport in a model solid electrolyte interphase Sci. Rep. https://www.osti.gov/search/identifier:1770789 Document ID: 1279932

Susan Rempe, Mangesh I. Chaudhari, Juan M. Vanegas, Lawrence R. Pratt, Ajay Muralidharan, (2021). Hydration Mimicry by Membrane Ion Channels Annu. Rev. Phys. Chem. https://www.osti.gov/search/identifier:1770790 Document ID: 1279933

Susan Rempe, A. Muralidharan, LR Pratt, MI Chaudhari, (2021). Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs. F-(aq) Chemical Physics LettersX https://www.osti.gov/search/identifier:1770791 Document ID: 1279944

Susan Rempe, Chad Priest, Monika VanGordon, Caroline Rempe, Mark J. Stevens, Steve Rick, (2021). Computing Potential of the Mean Force Profiles for Ion Permeation Through Channelrhodopsin Chimera, C1C2 Methods in Molecular Biology https://www.osti.gov/search/identifier:1770350 Document ID: 1279935

Diego Gomez, Lawrence Pratt, Ralph David Rogers, Susan Rempe, (2021). Differentiating Aqueous Halide Ions Locally: F, Cl, Br, I 2021 Spring ACS National Meeting and Exposition April 5th to 16th, 2021 Document ID: 1255804

Susan Rempe, (2020). Power Utility: Memzyme Pays for Your CO2 Document ID: 1232557

Susan Rempe, (2020). Carbon Dioxide Separation from a Gas Mixture with Bio-Inspired Materials University of Maryland Physical Chemistry Seminar Document ID: 1209010

Amy Jo Powell, Irina Kalashnikova Tezaur, Warren Leon Davis, Kara J. Peterson, Susan Rempe, Chuck Randall Smallwood, Erika Louise Roesler, (2020). Predicting Future Disease Burden in a Rapidly Changing Climate https://www.osti.gov/search/identifier:1670999 Document ID: 1207472

Susan Rempe, (2020). Boosting Technology Development to Commercialization American Coal Council https://www.osti.gov/search/identifier:1798061 Document ID: 1140207

Erik David Spoerke, Amanda Sheree Peretti, Stephen Percival, Leo J Small, Martha Gross, Eric Schindelholz, Michael Anthony Melia, Susan Rempe, Derek Nelson, Sara Russo, Ryan Hill, Yang-Tse Cheng, (2020). Controlling Ion Transport in Multilayered Polymer Composites Layered Polymeric Systems – 2020 https://www.osti.gov/search/identifier:1768365 Document ID: 1102884

Susan Rempe, Ying-bing Jiang, (2019). Memzyme Technology for Cost-Effective CO2 Separations in Enhanced Oil Recovery Doe Program Review https://www.osti.gov/search/identifier:1646321 Document ID: 1078730

Susan Rempe, James Patrick Carney, Dan Keiser, (2019). Team 107, Memzyme for Carbon Capture DOE Energy I-Corps https://www.osti.gov/search/identifier:1646322 Document ID: 1056032

Chad Priest, Mark K. Kinnan, David McGarvey, Todd M. Alam, Patrick D Burton, Bill Creasy, Jeffery A. Greathouse, Susan Rempe, (2019). Tactical Disablement of Neat Chemical Weapons 2019 CSB S&T conference https://www.osti.gov/search/identifier:1643287 Document ID: 1055225

Erik David Spoerke, Amanda Sheree Peretti, Stephen Percival, Leo J Small, Martha Gross, Eric Schindelholz, Michael Anthony Melia, Susan Rempe, Derek Nelson, Sara Russo, (2019). The Ion Seeps Tonight: Assessing Ionic Transport in Multilayered Nanocomposites Composites at Lake Louise 2019 https://www.osti.gov/search/identifier:1643247 Document ID: 1055495

Stephen Percival, Stephen Percival, Susan Rempe, Susan Rempe, (2019). Biomimetic Membranes for Water Desalination National Lab Accelerator Pitch Event https://www.osti.gov/search/identifier:1645978 Document ID: 1031622

Sara Russo, Stephen Percival, Leo J Small, Chad Priest, Susan Rempe, James A. Ohlhausen, Amanda Sheree Peretti, Erik David Spoerke, (2019). Bio-Inspired Selective Ion Transport Membranes 31st Rio Grande Symposium on Advanced Materials https://www.osti.gov/search/identifier:1642048 Document ID: 1020556

Sara Russo, Stephen Percival, Leo J Small, Chad Priest, Susan Rempe, Amanda Sheree Peretti, Erik David Spoerke, (2019). Bio-Inspired Selective Ion Transport Membranes 31st Rio Grande Symposium on Advanced Materials 2019 Document ID: 1009320

Stephen Percival, Michael Anthony Melia, Susan Rempe, (2019). RO membranes for Clean Water – Sandia Pitch Competition 2019 Sandia Labs Pitch Competition 2019 https://www.osti.gov/search/identifier:1645833 Document ID: 999047

Susan Rempe, Dongmei Ye, (2019). Memzyme Technology for Cost-Effective CO2 Separation in EOR Addressing the Nation’s Energy Needs Through Technology Innovation — 2019 Carbon Capture, Utilization, Storage, and Oil and Gas Technologies Integrat Document ID: 997964

Susan Rempe, Ajay Muralidharan, Lawrence Pratt, (2019). How to Distinguish F-(aq) from Cl-(aq), Locally? Telluride Science Research Center https://www.osti.gov/search/identifier:1641489 Document ID: 997633

Susan Rempe, Chad Priest, Jeffrey Greathouse, Patrick D Burton, Mark K. Kinnan, (2019). Ab initio molecular dynamics study of bulk organophosphorus and organochlorine liquid structures for force field development DTRA CBD S&T Conference 2019 Document ID: 973697

Susan Rempe, Ajay Muralidharan, Lawrence Pratt, (2019). Molecular dynamics of Li transport in a model solid electrolyte interphase (SEI) ACS National Meeting & Expo https://www.osti.gov/search/identifier:1640739 Document ID: 948141

Susan Rempe, Piao Ma, Alfredo Cardenas, Mangesh Chaudhari, Ron Elber, (2019). Probing Translocation in Mutants of the Anthrax Channel: Atomically Detailed Simulations with Milestoning J Phys Chem B https://www.osti.gov/search/identifier:1526909 Document ID: 972737

Mark K. Kinnan, David J McGarvey, Todd M. Alam, Patrick D Burton, Bill Creasy, Jeffery A. Greathouse, Chad Priest, Susan Rempe, (2019). Tactical Disablement of Neat Chemical Weapons CBD S&T Conferences Document ID: 973259

Stephen Percival, Sara Russo, Ryan Hill, Amanda Sheree Peretti, Leo J Small, Susan Rempe, Erik David Spoerke, (2019). Polyelectrolyte Modification of Nanoporous Membranes for Selective Ion Transport in Electrodialysis Materials Research Society (MRS) Spring 2019 Meeting https://www.osti.gov/search/identifier:1639715 Document ID: 949485

Susan Rempe, Marielle Soniat, David Rogers, (2019). Assessing dispersion and exchange corrected DFT for ion hydration CECAM WorkshopImproving the Theory in Density Functional Theory https://www.osti.gov/search/identifier:1639549 Document ID: 937106

Lea Khoury, David Mobley, Susan Rempe, Dongmei Ye, (2019). Re-engineering of Substrate Binding Site in Organophosphorus Hydrolase (OPH) via Unnatural Amino Acids Gordon Research Conference https://www.osti.gov/search/identifier:1602927 Document ID: 935378

Lea Khoury, David Mobley, Dongmei Ye, Susan Rempe, (2019). Identification of the binding mode of diethyl p-nitrophenyl phosphate to phosphotriesterase Biophysical Society 62th annual meeting https://www.osti.gov/search/identifier:1602940 Document ID: 935663

Lea El Khoury, David Mobley, Susan Rempe, Dongmei Ye, (2019). Re-engineering of Substrate Binding Site in Organophosphorus Hydrolase (OPH) via Unnatural Amino Acids Gordon Research Conference on Chemical and Biological Terrorism Defense Document ID: 913139

Lea El Khoury, David L Mobley, Dongmei Ye, Susan Rempe, (2019). Identification of the binding mode of diethyl p-nitrophenyl phosphate to phosphotriesterase 63rd Annual Meeting of the Biophysical Society Document ID: 912924

Susan Rempe, (2018). Assessing Hydration Mimicry in Permeation and Blocking by Ion Channels University of Pittsburgh Document ID: 900119

Mangesh I. Chaudhari, Susan Rempe, Anup K. Singh, Anson Hatch, Chris Baker (U Tenn), Ben Schudel, Kerrie Wu, Derek Dunford, (2018). Nanoporous Hydrogels for the observation of anthrax exotoxin dynamics ACS Applied Materials and Interfaces Document ID: 888393

Susan Rempe, Ajay Muralidharan, Mangesh Chaudhari, Lawrence Pratt, (2018). Molecular dynamics of lithium ion transport in a model solid electrolyte interphase American Chemical Society (ACS) 257 National Meeting Document ID: 888627

Susan Rempe, Josh Vermaas, Emad Tajkhorshid, (2018). Electrostatic locks in the transport cycle of the multi-drug resistance transporter EmrE J. Am. Chem. Soc. https://www.osti.gov/search/identifier:1485839 Document ID: 419839

Stephen Percival, Sara Russo, Ryan Hill, Amanda Sheree Peretti, Leo J Small, Susan Rempe, Erik David Spoerke, (2018). Polyelectrolyte Modified Nanoporous Membranes for Selective Ion Transport in Electrodialysis Materials Research Society (MRS) Spring 2019 Meeting Document ID: 888727

Eric Nicholas Coker, Yaqin Fu, Ying-Bing Jiang, Darren Dunphy, Haifeng Xiong, Stanley Shihyao Chou, Hongxia Zhang, Juan M. Vanegas, Jonas G. Croissant, Joseph L. Cecchi, Susan Rempe, C. Jeffrey Brinker, (2018). Ultra-thin enzymatic liquid membrane for CO2 separation and capture Nature Communications https://www.osti.gov/search/identifier:1481789 Document ID: 888203

Stephen Percival, Leo J Small, Erik David Spoerke, Susan Rempe, (2018). Polyelectrolyte layer-by-layer deposition on nanoporous supports for ion selective membranes RSC Advances https://www.osti.gov/search/identifier:1485462 Document ID: 876020

Juan M. Vanegas, Frank Heinrich, David M. Rogers, Bryan Carson, Sadie La Bauve, Briana Catherine Vernon, Bulent Akgun, Sushil Satija, Aihua Zheng, Margaret Kielian, Susan Rempe, Michael S. Kent, (2018). Insertion of Dengue E into lipid bilayers studied by neutron reflectivity and molecular dynamics simulations BBA Biomembranes Document ID: 830908

Mangesh I. Chaudhari, Susan Rempe, Lawrence Pratt (Tulane), (2018). Utility of Chemical Computations in Predicting Solution Free Energies of Metal Ions Molecular Simulations https://www.osti.gov/search/identifier:1485840 Document ID: 865503

Mangesh I. Chaudhari, Susan Rempe, Anson Hatch, (2018). Anthrax Exotoxin Translocation Dynamics Bioscience External Review Board Document ID: 876775

Susan Rempe, Po-Chao Wen, Emad Tajkhorshid, (2018). The Role of Greasy Residues in Teixobactin Derivatives Biophysical Society Annual Meeting Document ID: 876611

Mangesh I. Chaudhari, Ajay Muralidharan (TULANE), Susan Rempe, Lawrence Pratt (TULANE), Garry Hoffman (ELIZABETH COLLEGE), (2018). Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors Chem Succ Chem https://www.osti.gov/search/identifier:1474079 Document ID: 854089

Mangesh I. Chaudhari, Lawrence Pratt (Tulane), Liang Tan (Tulane), Dilip Asthagiri (Rice University), John Weeks (UMD), Ang Gao (UMD), Susan Rempe, (2018). The role of solute attractive forces in the atomic-scale theory of hydrophobic e J Physical Chemistry B https://www.osti.gov/search/identifier:1474051 Document ID: 854090

Mangesh I. Chaudhari, Susan Rempe, Mangesh I. Chaudhari, (2018). Strontium and Barium in aqueous solution and an ion channel blocking site J Chem Phys Document ID: 854092

Mangesh I. Chaudhari, Lawrence Pratt (Tulane), Susan Rempe, Ajay Muralidharan (Tulane), (2018). Comparison of Single-Ion Molecular Dynamics in Common Solvents J Chem Phys https://www.osti.gov/search/identifier:1474055 Document ID: 854093

Mangesh I. Chaudhari, Susan Rempe, lawrence Pratt (tulane), Ajay Muralidharan (Tulane), (2018). Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions Topics of Current Chemistry https://www.osti.gov/search/identifier:1474049 Document ID: 854096

Mangesh I. Chaudhari, Susan Rempe, Lawrence R. Pratt (Tulane), (2018). Quasi-chemical Theory of F^-(aq): The `no split occupancies rule’ revisited J Chem Phys https://www.osti.gov/search/identifier:1474054 Document ID: 854097

Mangesh I. Chaudhari, Ajay Muralidharan, Susan Rempe, Lawrence Pratt (Tulane), (2018). Molecular dynamics simulations of Lithium ion transport through a solid electrode interface layer Scientific Reports https://www.osti.gov/search/identifier:1465386 Document ID: 841339

Mangesh I. Chaudhari, Susan Rempe, Lawrence Pratt (Tulane), Mangesh I. Chaudhari, (2018). Utility of Chemical Computations in Predicting Solution Free Energies of Metal Ions Telluride workshop on ion solvation https://www.osti.gov/search/identifier:1806762 Document ID: 830929

Susan Rempe, PoChao Wen, Juan Vanegas, Emad Tajkhorshid, (2018). Key Dynamic Elements of TXB-Lipid II Binding in Membranes Les Houches-TSRC Workshop on Protein Dynamics https://www.osti.gov/search/identifier:1570923 Document ID: 807329

Susan Rempe, Po-Chao Wen, Juan Vanegas, Emad Tajkhorshid, (2018). Probing Key Elements of Teixobactin-Lipid II Interactions in Membrane Les Houches-TSRC Workshop on Protein Dynamics Document ID: 796103

Stephen Percival, Leo J Small, Susan Rempe, Erik David Spoerke, (2018). Polyelectrolyte Modification of Nanoporous Membranes for Selective Ion Transport in Electrodialysis 223rd ECS Meeting https://www.osti.gov/search/identifier:1525588 Document ID: 796285

Susan Rempe, Po-Chao Wen, Juan Vanegas, Emad Tajkhorshid, (2018). Probing key elements of teixobactin-lipid II interactions in membrane Les Houches-TSRC Workshop on Protein Dynamics https://www.osti.gov/search/identifier:1525655 Document ID: 784953

Susan Rempe, Po-Chao Wen, Juan Vanegas, Emad Tajkhorshid, (2018). Probing Key Elements of Teixobactin-Lipid II Interactions in Membrane Po-Chao ChemArXiv https://www.osti.gov/search/identifier:1467021 Document ID: 761077

Monika VanGordon, Gaurav Gyawali, Steve Rick, Susan Rempe, (2018). Atomistic study of intramolecular interactions in the closed-state channelrhodopsin chimera, C1C2 Biophysical Journal Document ID: 589178

Stephen Percival, Leo J Small, Erik David Spoerke, Susan Rempe, (2017). Polyelectrolyte Modification of Nanoporous Membranes for Selective Ion Transport in Electrodialysis 223rd ECS Meeting Document ID: 726254

Mangesh I. Chaudhari, Susan Rempe, Anson Hatch, (2017). Generalized antitoxin; hijacking exotoxin translocation machinery Chemical and Biological Defense Science and Technology conference https://www.osti.gov/search/identifier:1510661 Document ID: 725656

Michael S. Kent, Elilsa L. La Bauve, Briana Catherine Vernon, Dongmei Ye, David Rogers, Cathryn Michelle Mayes, Bryan Carson, Susan Rempe, Aihua Zheng, Margaret Kielian, Andrew Shreve, (2017). Method for measuring the unbinding energy of strongly-bound membrane-associated proteins BBA-Biomembranes https://www.osti.gov/search/identifier:1411226 Document ID: 476655

Susan Rempe, Anson Hatch, Mangesh I. Chaudhari, (2017). Generalized antitoxins: Hijacking exotoxin translocation machinery 2017 CHEMICAL AND BIOLOGICAL DEFENSE SCIENCE & TECHNOLOGY CONFERENCE Document ID: 626461

Mangesh I. Chaudhari, Ajay Muralidharan, Susan Rempe, Lawrence Pratt (Tulane), Mangesh I. Chaudhari, (2017). Molecular dynamics simulations of Lithium ion transport through solid electrode interface layer 231st ECS meeting https://www.osti.gov/search/identifier:1458167 Document ID: 625156

Mangesh I. Chaudhari, Susan Rempe, (2017). Bio-inspired Membranes To be displayed in BLDG 823 https://www.osti.gov/search/identifier:1507632 Document ID: 624180

Michael S. Kent, Juan M. Vanegas, Rogers. David M., Bryan Carson, Sadie La Bauve, Briana Catherine Vernon, Susan Rempe, Frank Heinrich, Bulent Akgun, Sushil Satija, Aihua Zheng, Margaret Kielian, (2017). Study of Insertion of Dengue E into Lipid Bilayers by Neutron Reflectivity and Molecular Dynamics Simulations Biophysical Society Annual Meeting https://www.osti.gov/search/identifier:1457940 Document ID: 578236

Mangesh I. Chaudhari, Ajay Muralidharan, Susan Rempe, Lawrence Pratt (Tulane), Mangesh I. Chaudhari, (2017). Molecular dynamics simulations of Lithium ion transport through solid electrode interface layer 231st ECS meeting https://www.osti.gov/search/identifier:1457846 Document ID: 612211

Susan Rempe, (2017). The Unexpected Role of Ligand Number in Specific Ion Binding Institute Lumiere Matiere and University Paris Descartes https://www.osti.gov/search/identifier:1456618 Document ID: 612618

Susan Rempe, (2017). The Unexpected Role of Ligand Number in Specific Ion Binding Seminars (Lyon 4/25/17 and Paris 5/9/17) Document ID: 612565

Susan Rempe, Mark J. Stevens, David (USF) Rogers, Juan (UVM) Vanegas, (2017). Probing Small-Molecule Degradation to Counter Enzyme Promiscuity https://www.osti.gov/search/identifier:1343651 Document ID: 577957

Mangesh I. Chaudhari, Susan Rempe, (2017). Strontium and Barium in aqueous solution and an ion channel blocking site BPS Meeting Document ID: 577496

Susan Rempe, Susan Rempe, Juan Vanegas, (2017). Fundamental Properties of Confined Enzymes https://www.osti.gov/search/identifier:1505461 Document ID: 567056

Susan Rempe, Mangesh I. Chaudhari, Lawrence Pratt (Tulane), Fernando Soto (TAMU), Perla Balbuena (TAMU), Jijeesh Nair (Politechnico de Torino), (2017). Scaling atomic partial charges of carbonate solvents for Lithium ion Solvation and Diffusion Journal of Chemical Theory and Computation https://www.osti.gov/search/identifier:1339276 Document ID: 553823

Mangesh I. Chaudhari, Ajay Muralidharan, Susan Rempe, Lawrence Pratt (Tulane), (2017). Molecular dynamics simulations of Lithium ion transport through solid electrode interface layer 231st ECS meeting Document ID: 554602

Anne Ruffing, George Bachand, Jerilyn A. Timlin, Ronald P. Manginell, Corey Hudson, Kelly Porter Williams, Susan Rempe, C. Jeffrey Brinker, Maryla Aleksandra Olszewska-Wasiolek, Donald J. Hanson, Victoria A. VanderNoot, (2016). SNL Capabilities for IV&V – DARPA BTO N/a https://www.osti.gov/search/identifier:1428154 Document ID: 554546

Mark J. Rigali, James E. Miller, Susan J. Altman, Laura Butler Biedermann, Patrick V. Brady, Stephanie Pauline Kuzio, Tina M. Nenoff, Susan Rempe, (2016). Desalination And Water Treatment Research At Sandia National Laboratories https://www.osti.gov/search/identifier:1333271 Document ID: 554495

Susan Rempe, Mangesh I. Chaudhari, Ajay Muralidharan, Lawrence Pratt, (2016). Scaling atomic partial charges of carbonate solvents for Li+ solvation & diffusion Icms 2016 https://www.osti.gov/search/identifier:1404799 Document ID: 531849

Susan Rempe, Josh Vermaas, Emad Tajkhorshid, (2016). Coupling Chemical Energy with Protein Conformational Changes to Translocate Small Molecules Across Membranes https://www.osti.gov/search/identifier:1563079 Document ID: 530436

Mangesh I. Chaudhari, Lawrence Pratt (Tulane), Susan Rempe, (2016). Statistical Analyses of Hydrophobic Interactions- A Mini Review Statistical Analyses of hydrophobic interactionsA mini-review https://www.osti.gov/search/identifier:1263514 Document ID: 475682

Susan Rempe, Mangesh I. Chaudhari, Lawrence Pratt, Jijeesh Nair, Fernando Soto, Perla Balbuena, (2016). Molecular Simulations, Experiments, and Electronic Structure Comparisons of Water and Carbonate Solvents for Li+ Electrolytes 4th Interna- tional Conference on Molecular Simulation (ICMS 2016) Document ID: 464589

Susan Rempe, Juan M. Vanegas, Andriy Anishkin, David Rogers, Sergei Sukharev, (2016). Electronic structure applied to enzyme decomposition mechanism The 28th Annual Workshop on Recent Developments in Electronic Structure Methods Document ID: 463948

Michael S. Kent, Elisa La Bauve, Briana Catherine Vernon, Dongmei Ye, David Rogers, Cathryn Michelle Mayes, Bryan Carson, Susan Rempe, Aihua Zheng, Margaret Kielian, Andrew P Shreve, Michael S. Kent, (2016). Method for measuring the anchoring energy of strongly-bound membrane-associated proteins BIophysical Journal https://www.osti.gov/search/identifier:1340234 Document ID: 419694

Susan Rempe, Monika VanGordon, Gaurav Gyawali, Steven Rick, (2016). Channelrhodopsins: Proton transport and mutation studies (in forgotten C1C2) 251st American Chemical Society National Meeting and Exposition https://www.osti.gov/search/identifier:1347648 Document ID: 419835

Mangesh I. Chaudhari, Susan Rempe, Juan M. Vanegas, (2016). Strontium and Barium In Aqueous Solution and an Ion channel blocking site APS Physics https://www.osti.gov/search/identifier:1346886 Document ID: 409188

Susan Rempe, Josh Vermaas, Emad Tajkhorshid, (2016). Electrostatic Lock Controlling Structural Transition in the EmrE Polyaromatic Cation Transporter 60th Annual Biophysical Society Meeting https://www.osti.gov/search/identifier:1422159 Document ID: 408838

Erik David Spoerke, Leo J Small, David R. Wheeler, Alina Marissa Martinez, Virginia Alison Vandelinder, George Bachand, Susan Rempe, (2016). "Eel-ectrifying" Membranes: Toward the development of biomimetic, ion-based energy storage Electronic Materials and Applications 2016 https://www.osti.gov/search/identifier:1340561 Document ID: 386895

Mangesh I. Chaudhari, Susan Rempe, (2015). Strontium and Barium in aqueous solution and an ion channel blocking site APS march Meeting Document ID: 354269

Erik David Spoerke, Leo J Small, Jill S. Wheeler, Alina Marissa Martinez, Virginia Alison Vandelinder, George Bachand, Susan Rempe, (2015). Electric Eels: Bizarre Natural Phenomena or Inspiration for Novel Nanocomposite Energy Storage Composites at Lake Louise https://www.osti.gov/search/identifier:1331858 Document ID: 353974

Kevin Leung, Mangesh I. Chaudhari, Susan Rempe, Kyle R Fenton, Harry Pratt, Chad Staiger, Ganesan Nagasubramanian, (2015). Density Functional Theory and Conductivity Studies of Boron-Based Anion Receptors Electrochemical Society Fall Meeting https://www.osti.gov/search/identifier:1337982 Document ID: 321485

Mangesh I. Chaudhari, Xinli You (Tulane), Susan Rempe, Lawrence Pratt (Tulane), (2015). Dielectric Properties of EC and PC using MD simulations ECS annual meeting https://www.osti.gov/search/identifier:1334579 Document ID: 342571

Kyle R Fenton, Ganesan Nagasubramanian, Chad Staiger, Harry Pratt, Susan Rempe, Kevin Leung, Mangesh I. Chaudhari, Travis Mark Anderson, (2015). Organosilicon-Based Electrolytes for Long-Life Lithium Primary Batteries https://www.osti.gov/search/identifier:1222982 Document ID: 321344

Mangesh I. Chaudhari, Xinli You(Tulane), Lawrence Pratt (Tulane), Susan Rempe, (2015). Dielectric relaxation of ethylene carbonate and propylene carbonate from molecular dynamics simulations Journal of Physical Chemistry B https://www.osti.gov/search/identifier:1238653 Document ID: 342214

Juan M. Vanegas, Andriy (University of Maryland) Anishkin, Sergei (University of Maryland) Sukharev, Susan Rempe, (2015). Active Role of the Substrate During Catalysis by the Therapeutic Enzyme L-asparaginase II American Chemical Society Annual Meeting https://www.osti.gov/search/identifier:1323035 Document ID: 319547

Mangesh I. Chaudhari, Susan Rempe, Lawrence Pratt (Tulane), Dilip Asthagiri (Rice), Liang Tan (Tulane), Dubravko Sabo (NYU), (2015). Hydration of classic hydrophobic solutes Ar and Kr Annual ACS meeting https://www.osti.gov/search/identifier:1327465 Document ID: 319880

Gaurav (UNO) Gyawali, Susan Rempe, Steven W. (UNO) Rick, Monika R. (UNO) VanGordon, (2015). Channelrhodopsin mutants: in search of novel gating mechanism SMATDAP 2015 Annual Review Symposium https://www.osti.gov/search/identifier:1331541 Document ID: 318609

Juan M. Vanegas, David Rodgers, Susan Rempe, (2015). Probing Small-Molecule Degradation to Counter Enzyme Promiscuity 2015 Biosciences External Advisory Board Document ID: 308269

Mangesh I. Chaudhari, Xinli You- Tulane, Lawrence Pratt-Tulane, Steven Rick- University of New Orleans, Susan Rempe, (2015). Dielectric Properties of Ethylene Carbonate and Propylene Carbonate using Molecular Dynamics Simulations. Electrochemical Society Conference https://www.osti.gov/search/identifier:1262940 Document ID: 307629

Juan M. Vanegas, Andriy (University of Maryland) Anishkin, David M. (University of South Florida) Rogers, Philip L. (MD Anderson Cancer Center) Lorenzi, Wai Kin (MD Anderson Cancer Center) Chan, Preeti (MD Anderson Cancer Center) Purwaha, John (MD Anderson Cancer Center) Weinstein, Sergei (University of Maryland) Sukharev, Susan Rempe, (2015). Probing Small-Molecule Degradation to Counter Enzyme Promiscuity Materials Science External Review Board Meeting Poster Session https://www.osti.gov/search/identifier:1258262 Document ID: 275766

Todd D. Heinrichs, Susan Rempe, (2015). CO2 Memzyme Document ID: 265119

Mangesh I. Chaudhari, Xinli You (Tulane), Lawrence Pratt (Tualne), Susan Rempe, (2015). Dielectric properties of ethylene carbonate and propylene carbonate using molecular dynamics simulations ECS annual meeting Document ID: 264971

Susan Rempe, Steve (UNO) Rick, Monika (UNO) VanGordon, (2015). Channelrhodopsin: Structure vs Function Relationships from MD Simulations 249th ACS National Meeting & Exposition https://www.osti.gov/search/identifier:1531055 Document ID: 264906

Susan Rempe, Monika (UNO) VanGordon, Steve (UNO) Rick, (2015). Channelrhodopsin: Molecular dynamics studies of hydration and cation transport. 250th ACS National Meeting and Exposition https://www.osti.gov/search/identifier:1251368 Document ID: 264914

Susan Rempe, Mangesh I. Chaudhari, (2015). Interfacial interactions between water, ions, and polymers that aid in water purification The International Chemical Congress of Pacific Basin Societies https://www.osti.gov/search/identifier:1251366 Document ID: 264915

Susan Rempe, Andriy Anishkin, Juan M. Vanegas, David Rogers, Wai Kin Chan, Phil Lorenzi, Preeti Purwaha, John Weinstein, Sergei Sukharev, (2015). Substrate recognition by therapeutic L-Asparaginase: Asn vs Gln 2015 ASBMB Annual Meeting https://www.osti.gov/search/identifier:1251367 Document ID: 264923

Susan Rempe, Anson Hatch, David M. Rogers, Mathias Anderson, Ali Mani, Junyu Mai, Ben Schudel, (2015). pH Dynamics During Concentration Polarization Chemical and Biological Defense Science and Technology Conference https://www.osti.gov/search/identifier:1507053 Document ID: 264636

Kevin Leung, Kyle R Fenton, Susan Rempe, Mangesh I. Chaudhari, Harry Pratt, Chad Staiger, Ganesan Nagasubramanian, (2015). Density Functional Theory and Conductivity Studies of Boron-based Anion Receptors Electrochemical Society Fall Meeting Document ID: 264581

Mangesh I. Chaudhari, Susan Rempe, Anson Hatch, Christopher A Baker, (2015). Protein translocation through model nanopore Chemical and Biological Defense Science and Technology conference https://www.osti.gov/search/identifier:1530975 Document ID: 254155

Mangesh I. Chaudhari, Susan Rempe, (2015). Functional polymers for water desalination ACS annual meeting Fall 2015 Document ID: 232864

Mangesh I. Chaudhari, Juan M. Vanegas, Susan Rempe, (2015). Hydration Mimicry: A strategy for Ion permeation? ACS Fall meeting Document ID: 232911

Kevin Leung, Susan Rempe, Mangesh I. Chaudhari, Kyle R Fenton, Ganesan Nagasubramanian, (2015). Density Functional Theory and Conductivity Studies of Boron-Based Anion Receptors Journal of the Electrochemical Society https://www.osti.gov/search/identifier:1235926 Document ID: 232427

Susan Rempe, Phil Mason, S. Ansell, G. Neilson, (2015). Neutron Scattering Studies of the Hydration Structure of Li+ J. Phys. Chem. B https://www.osti.gov/search/identifier:1427220 Document ID: 232137

Susan Rempe, Y. Fu, B. Li, Y.B. Jiang, D. Dunphy, A. Tsai, S.-Y. Tam, H.Y. Fan, H. Zhang, D. Rogers, P. Atanassov, J. Cecchi, C. J. Brinker, (2015). Atomic Layer Deposition of L-Alanine Polypeptide J of American Chemical Society https://www.osti.gov/search/identifier:1237464 Document ID: 232138

Susan Rempe, Mangesh I. Chaudhari, D. Asthagiri, L. Tan, L. Pratt, (2015). Molecular theory for the effects of solute attractive forces on hydrophobic interactions J. Chem. Phys. https://www.osti.gov/search/identifier:1347346 Document ID: 232139

Mangesh I. Chaudhari, Susan Rempe, Dubravko Sabo (NYU), Lawrence Pratt (Tulane University), (2015). Hydration of Kr(aq) in dilute and concentrated solutions ACS national meeting and exposition Document ID: 232152

Juan M. Vanegas, David M (University of South Florida) Rogers, Michael S. Kent, Susan Rempe, (2015). Role of Electrostatic Interactions in the Anchoring of Dengue E Protein to Lipid Membranes Biophysical Society Meeting https://www.osti.gov/search/identifier:1239091 Document ID: 221132

Alyssa Jean Christy Kolski, Susan Rempe, Eric Ackerman, (2015). ARPA-E 2015 Fact Sheet Rempe Document ID: 220782

Mangesh I. Chaudhari, Liang Tan, Susan Rempe, Lawrence Pratt, (2015). Molecular theory for the effects of attractive solute forces on hydrophobic interactions J. Phys. Chem. Letters https://www.osti.gov/search/identifier:1237355 Document ID: 219439

Juan M. Vanegas, Andriy (University of Maryland) Anishkin, David M (University of South Florida) Rogers, Sergei (University of Maryland) Sukharev, Susan Rempe, (2014). Active Role of the Substrate During Catalysis by the Therapeutic Enzyme L-Asparaginase II 8th Annual Poster Session at Sandia NM https://www.osti.gov/search/identifier:1314537 Document ID: 219161

Mangesh I. Chaudhari, Juan M. Vanegas, Susan Rempe, (2014). Hydration mimicry of Mg, Ca, Sr and Ba ions in the ion-channel annual postdoc poster session https://www.osti.gov/search/identifier:1315161 Document ID: 219119

Mangesh I. Chaudhari, Juan M. Vanegas, Anson Hatch, Susan Rempe, (2014). Mimic Protective Antigen (PA) nanopore to combat/block Anthrax Lethal Factor (LF) Display poster for CINT and building 897 https://www.osti.gov/search/identifier:1242746 Document ID: 218686

Juan M. Vanegas, Andriy Anishkin (University of Maryland), David M. Rogers (University of South Florida), Sergei Sukharev (University of Maryland), Susan Rempe, (2014). Active Role of the Substrate During Catalysis by the Therapeutic Enzyme L-Asparaginase II Biophysical Society 59th Annual Meeting Document ID: 166251

Juan M. Vanegas, David M. Rogers (University of South Florida), Michael S. Kent, Susan Rempe, (2014). Role of Electrostatic Interactions in the Anchoring of Dengue E Protein to Lipid Membranes Biophysical Society 59th Annual Meeting Document ID: 166290

Susan Rempe, (2014). Biomimetic Membranes for Water Purification IEEE Nanotechnology Materials and Devices Conference https://www.osti.gov/search/identifier:1314559 Document ID: 176651

Mangesh I. Chaudhari, Susan Rempe, marielle Soniat (UNO), (2014). Octa coordination and the hydrated Ba2+ ion ACS national meeting and exposition Document ID: 176435

Mangesh I. Chaudhari, Susan Rempe, Dubravko Sabo (NYU), Lawrence Pratt (Tulane University), (2014). Hydration of Kr(aq) in dilute and concentrated solutions ACS national meeting and exposition Document ID: 176437

Susan Rempe, Wai Kin Chan, Todd Link, Andriy Anishkin, Sergei Sukharev, John Weinstein, Phil Lorenzi, (2014). The glutaminase activity of L-asparaginase determines its anticancer activity against ASNS-positive cancer cells Blood https://www.osti.gov/search/identifier:1184469 Document ID: 166217

Susan Rempe, Monika VanGordon, Steve Rick, (2014). Channelrhodopsin: Structure vs. Function Relationships from Molecular Dynamics Simulations 249th ACS National Meeting Document ID: 155428

Mangesh I. Chaudhari, Susan Rempe, Marielle Soniat (UNO), (2014). Octa coordination and the hydrated Ba2+ ion Submitting it to J. Phys. Chem. Letters https://www.osti.gov/search/identifier:1184453 Document ID: 166133

Todd D. Heinrichs, Marianne Nancy Salem, Susan Rempe, (2014). Federal Laboratory Consortium Regional Technology-Transfer Awards Salute Innovation, Commercialization at Sandia Document ID: 155675

Susan Rempe, Michael S. Kent, Juan M. Vanegas, (2014). Molecular mechanism for entry of dengue virus into host cells Document ID: 155423

Mangesh I. Chaudhari, Susan Rempe, Lawrence R. Pratt, Dubravko Sabo, (2014). Hydration of Kr(aq) in dilute and concentrated solutions Journal of Physical Chemistry B https://www.osti.gov/search/identifier:1235296 Document ID: 154931

Susan Rempe, Mangesh I. Chaudhari, (2014). Protein entry into model nano-fluidic pores https://www.osti.gov/search/identifier:1506906 Document ID: 142982

Mangesh I. Chaudhari, Susan Rempe, Marielle (UNO) Soniat, (2014).  Quasi-chemical theory for Ba2+ and Sr2+ hydration Ions in Aqueous Solutions and Molecular BiologyTheory, simulation, modeling https://www.osti.gov/search/identifier:1496678 Document ID: 112236

Kevin Leung, Susan Rempe, Michael Edward Foster, Yuguang Ma, Julibeth M. Martinez, Na Sai, Perla B. Balbuena, (2013). Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries Journal of the Electrochemical Society https://www.osti.gov/search/identifier:1110687 Document ID: 5327046

David Michael Rogers, Michael S. Kent, Susan Rempe, (2013). Molecular Modeling Of The Attachment Of The Dengue Ii Envelope Protein Into Host Endosomal Membranes Biophysical Society, 57th Annual Meeting https://www.osti.gov/search/identifier:1062856 Document ID: 5318047

Mark W. Jenkins, Robert M Garcia, Ganesan Nagasubramanian, Kevin Leung, Susan Rempe, David Rogers, Karen Lozano, Yatinkumar Rane, (2012). Surface Engineering of Electrospun Fibers to Optimize Ion and Electron Transport in Li+ Battery Cathodes https://www.osti.gov/search/identifier:1055879 Document ID: 5313731

Amalie Frischknecht, Todd M. Alam, Jason David Azoulay, Dan Stefan Bolintineanu, Joseph Gabriel Cordaro, Dustin Murtagh, Susan Rempe, Mark J. Stevens, Lisa M. Hall, Janelle E. Jenkins, Christopher Lueth, (2012). Effects of Morphology on Ion Transport in Ionomers for Energy Storage https://www.osti.gov/search/identifier:1055651 Document ID: 5313160

Randall T. Cygan, Bruce C. Bunker, C. Jeffrey Brinker, Christopher Orendorff, May D. Nyman, Kevin Leung, Susan Rempe, Dale L. Huber, (2012). A molecular basis for advanced materials in water treatment Materials Research Society Bulletin https://www.osti.gov/search/identifier:1051700 Document ID: 5253879

David Michael Rogers, Susan Rempe, Thomas L. Beck, (2012). Solute Partitioning and Transport With Molecular Dynamics Simulations Ions in Aqueous Solutions and Molecular BiologyTheory, simulation, modelling https://www.osti.gov/search/identifier:1064300 Document ID: 5310153

David Michael Rogers, C. Jeffrey Brinker, Yifeng Wang, Kevin Leung, Susan Rempe, Shaorong Yang, Ying-Bing Jiang, Zhu Chen, (2012). Thermodynamic Analysis of Nanoporous Membrane Separation Processes Theory & Simulation Nano Scale Materials https://www.osti.gov/search/identifier:1121697 Document ID: 5288013

David Michael Rogers, Dian Jiao, Susan Rempe, Lawrence Pratt, (2012). Chemical Solvation of Ions and Small Molecules: Local Thermodynamic Models Annual Reports in Computational Chemistry https://www.osti.gov/search/identifier:1068493 Document ID: 5305470

David Michael Rogers, Susan Rempe, (2012). Irreversible Thermodynamics Conference on Computational Physics https://www.osti.gov/search/identifier:1140809 Document ID: 5304213

David Michael Rogers, Susan Rempe, (2012). Response to Comment on Probing the Thermodynamics of …’ Journal of Physical Chemistry B https://www.osti.gov/search/identifier:1062783 Document ID: 5303776

David Michael Rogers, Susan Rempe, (2011). Poster for Thermodynamics of Energy Conversion Devices Conference on Computational Physics https://www.osti.gov/search/identifier:1140865 Document ID: 5301111

Dian Jiao, Susan Rempe, (2011). Combined DFT and Continuum Calculation of pKas in Carbonic Anhydrase American Chemical Society annual meeting https://www.osti.gov/search/identifier:1106616 Document ID: 5298522

David Michael Rogers, Susan Rempe, (2011). Organizing Desalination Membrane Design Using Thermodynamic Cycles Materials Design in Chemical Compound Space https://www.osti.gov/search/identifier:1108241 Document ID: 5294343

David Michael Rogers, Susan Rempe, Thomas L. Beck, (2011). Information Theory and Statistical Mechanics Revisited Journal of Statistical Physics https://www.osti.gov/search/identifier:1108261 Document ID: 5293463

David Michael Rogers, Susan Rempe, Ying-Bing Jiang, Shaorong Yang, C. Jeffrey Brinker, (2011). Thermodynamic Analysis of Nanoporous Membrane Separation Processes March Meeting of the American Physical Society https://www.osti.gov/search/identifier:1120655 Document ID: 5292838

Todd M. Alam, David Hart, Susan Rempe, (2011). Computing the 7Li NMR Chemical Shielding of Hydrated Li+ Using Cluster Calculations and Time Trajectory Averaging of Molecular Dynamic Simulations 52nd Experimental Nuclear Magnetic Resoanance Conference https://www.osti.gov/search/identifier:1110561 Document ID: 5290729

David Michael Rogers, Susan Rempe, (2010). Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures Biophysical Society Annual Meeting https://www.osti.gov/search/identifier:1124301 Document ID: 5279883

David Michael Rogers, Susan Rempe, (2010). Probing the thermodynamics of competitive ion binding using minimum energy structures. Telluride Science Research Center workshop Ions in Aqueous Solutions and Molecular Biology https://www.osti.gov/search/identifier:1021685 Document ID: 5284555

Dian Jiao, Susan Rempe, (2010). Hydration Free Energy Calculation with Quasi-chemical Theory Workshop on Ions in Aqueous Solutions and Molecular Biology https://www.osti.gov/search/identifier:1021716 Document ID: 5284625

Kevin Leung, Dian Jiao, Susan Rempe, Tina M. Nenoff, (2010). First principles calculations of Ni(q+) and Ni2(q+) redox potentials and dimerization free energies in water journal of computational and theoretical chemistry https://www.osti.gov/search/identifier:1124221 Document ID: 5282156

Kevin Leung, Susan Rempe, (2009). Ion Rejection by Nanoporous Membranes in Pressure-driven Molecular Dynamics Simulations Journal of Computational and Theoretical Nanoscience https://www.osti.gov/search/identifier:951524 Document ID: 5266900

Randall T. Cygan, Todd M. Alam, C. Jeffrey Brinker, Bruce C. Bunker, Louise Criscenti, Paul Crozier, Peter J. Feibelman, Jack E. Houston, Dale L. Huber, YingBing Jiang, Jacalyn S. Clawson, Darcie Farrow, Benjamin L. Frankamp, Greg B. Holland, Christian D. Lorenz, Jason D. Pless, Ryan C. Major, Matthew J. McGrath, Ilja Siepmann, Xiaoyang Zhu, Joseph L. Cecchi, Zhu Chen, Darren R. Dunphy, Henry Gerung, David J. Kissel, Nanguo Liu, George K. Xomeritakis, Joshua A. Anderson, Alex Travesset, Luke L. Daemen, Monika A. Hartl, Hongwu Xu, Kevin Leung, Tina M. Nenoff, May D. Nyman, Nathan Ockwig, Christopher Orendorff, Susan Rempe, Seema Singh, Mark J. Stevens, Konrad Thurmer, Frank B. Van Swol, Sameer Varma, (2008). Exploiting Interfacial Water Properties for Desalination and Purification Applications https://www.osti.gov/search/identifier:7108381 Document ID: 5265237

Dubravko Sabo, Sameer Varma, LAWRENCE R. PRATT, Susan Rempe, (2008). Classical/Ab initio molecular simulations and quasichemical approach to study hydrophobic and hydrophilic hydration phenomena pccp https://www.osti.gov/search/identifier:1143361 Document ID: 5262522

Sameer Varma, Susan Rempe, (2008). Structural Transitions in Ion Coordination Driven by Changes in Competition for Ligand Binding Journal of American Chemical Society https://www.osti.gov/search/identifier:1146236 Document ID: 5261007

Dubravko Sabo, Sameer Varma, Susan Rempe, Marcus G. Martin, (2008). Hydrophobic interactions at molecular scale 2008 APS March Meeting https://www.osti.gov/search/identifier:1146302 Document ID: 5260276

Dubravko Sabo, Sameer Varma, Susan Rempe, (2008). Classical/ab initio molecular dynamics and quasichemical approach to the study of hydrophobic/hydrophilic hydration phenomena biophysical society meeting https://www.osti.gov/search/identifier:1146138 Document ID: 5259367

Sameer Varma, Dubravko Sabo, Susan Rempe, (2008). Classical and quantum chemical studies of Rb+ & Cs+ to understand mechanisms in K-channels Annual Biophysical Society Meeting https://www.osti.gov/search/identifier:1146154 Document ID: 5259201

Kevin Leung, David Robinson, Susan Rempe, Paul D. Dossa, Marcus G. Martin, (2007). Carbon Nanotube Sorting via DNA-Directed Self-Assembly https://www.osti.gov/search/identifier:922755 Document ID: 5256056

Sameer Varma, Susan Rempe, Dubravko Sabo, (2007). K+/Na+ selectivity in K-channels and valinomycin: Phase-activated Vs phase-tolerant mechanisms pnas https://www.osti.gov/search/identifier:1148089 Document ID: 5253147

Sameer Varma, Susan Rempe, Dubravko Sabo, (2007). Comparing the determinants of K+/Na+ selectivity in K-channels and Valinomycin – An ab initio study Biophysical Society Meeting https://www.osti.gov/search/identifier:1266899 Document ID: 5250188

Amalie Frischknecht, Marcus Gary Martin, Susan Rempe, (2006). Final Report: LDRD Project 84269 Supramolecular Structures of Peptide-Wrapped Carbon NanotubesSupramolecular Structures of Peptide-Wrapped Carbon Nanotubes https://www.osti.gov/search/identifier:877145 Document ID: 5238736

Laura Jane Frink, Susan Rempe, Shawn A Means, Mark J. Stevens, Paul Crozier, Marcus Gary Martin, Mark P. Sears, Harold P. Hjalmarson, (2002). Predicting Function of Biological Macromolecules: A Summary of LDRD Activities: Project 10746 https://www.osti.gov/search/identifier:805869 Document ID: 4523100

Showing Results. Show More Publications

Curriculum Vitae

Book Chapters and Editorials

  • Rogers, DM; Jiao, D; Pratt, LR; and SB Rempe. 2012. Structural models and molecular thermodynamics of hydration of ions and small molecules, in Ann. Rep. Comp. Chem. Vol. 8 (ed. R. Wheeler, Chapt. 4, p 71- 127, Elsevier, New York) (invited).
  • Rempe, SB; and B Roux. 2006. Editorial for special issue on ions. Biophys. Chemistry 124:169-170. Jarvinen, GB; et al. 2000. Robust membrane systems for actinide separations, in Plutonium Futures – The Science (AIP Conf Proc 532:71-72).
  • Pratt, LR and SB Rempe. 1999. Quasi-chemical theory and implicit solvent models for simulations, in Simulation and Theory of Electrostatic Interactions in Solution (AIP Conf Proc 492:172-201).

Relevant Prior Positions

  • Research Professor, Department of Chemical & Biological Engineering and Center for Micro-Engineered Materials, University of New Mexico (2015- Present)
  • Adjunct Professor, Department of Biology, University of New Mexico (2014- Present)
  • Wilsmore Fellow, School of Chemistry, University of Melbourne, Australia (2012)

Awards, Honors, and Memberships

Awards

  • Innovation Award, Sandia (2017)
  • Innovation Award, University of New Mexico (2016)
  • International R&D 100 Gold Award Winner in Green Tech, “CO2 MemzymeTM,” R&D Magazine (2015)
  • International R&D 100 Award Winner in Materials, “CO2 MemzymeTM,” R&D Magazine (2015)
  • Time Magazine online “The 5 Best Ideas of Today” by the Aspen Institute (05/13, 2015)
  • New Mexico Women of Influence & Overall Government Category Winner, Alb. Business First (2015)
  • Notable Technology Development Award, Federal Labs Consortium (2012, 2014)
  • Outstanding Women at Sandia (2012, 2014)
  • Intellectual Property Achievement Award, Sandia (2012) International R&D 100 Award for “Biomimetic Water Purification Membranes,” R&D Magazine (2011)
  • Employee Recognition Award for Individual Technical Excellence, Sandia (2011) Up and Coming Innovator Award, Sandia (2011)
  • Outstanding Woman in Technology, New Mexico Technology Council (2011)
  • Award for Excellence, Laboratory Directed Research & Development, Sandia (2010)
  • Fellow of the American Academy of Nanomedicine (2006)
  • Young Investigator Award, American Academy of Nanomedicine (2006)

Memberships

  • Member, Biophysical Society (BPS)
  • Member, Permeation & Transport Subgroup of BPS
  • Member, Membrane Biophysics Subgroup of BPS
  • Member, American Physical Society (APS)
  • Member, Four Corners Section of APS
  • Member, Northwest Section of APS
  • Member, Division of Biological Physics of APS
  • Member, Division of Computational Physics of APS
  • Member, American Chemical Society (ACS)
  • Member, Physical Chemistry Division of ACS
  • Member, Biological Chemistry Division of ACS
  • Member, Computers in Chemistry Division of ACS

News

2018

2017

  • Dr. Rempe gives the Lawrence Seminar at Lawrence Berkeley National Lab (Berkeley)
  • Article published in J. Chem. Phys. for Special Topic on From Quantum Mechanics to Force Fields
  • Article published in J. Am. Chem. Soc. Dr. Rempe co-organizes the APS Four Corners Section meeting as a member-at large of the executive committee
  • Dr. Rempe joins the Thesis Committee for a Chem. Eng. graduate student (Tulane U.)

2016

Patents and Videos

Patents

  • ‘Enzymatically active high selectivity gas-permeable membranes’ Jiang, Ying-Bing; Cecchi, Joseph L.; Rempe, Susan; Fu, Yaqin; Brinker, Jeffrey. US Patent no. 6,242,210 (January 2016)
  • ‘Biomimetic membranes’ Rempe, Susan; Brinker, Jeffrey; Rogers, David Michael; Jiang, Ying-Bing; Yang, Shaorong. US Patent no. 9,486,742 (November 2016)

Videos

Hosted Symposium Speakers

  • Poul Petersen, Dept. of Chemistry and Chemical Biology, Cornell U., March 2017.
  • Tom Davis, “Electrodialysis – its capabilities and ways it can be improved,” Dept. of Civil Engineering, UT El Paso, November 2016.
  • Rob Coalson, “A Polymer Brush Model of the Nuclear Pore Complex (NPC),” Dept. of Chemistry, Pittsburgh University, November 2016.
  • John Weeks, “Solvation, structure, and scaling in models for simple and complex mixtures,” Dept. of Chemistry, UMD College Park, November 2016.
  • Jana Shen, "Mechanisms of pH-responsive biomaterials: from fatty acid, polysaccharide to enzyme and membrane transporter," Dept. of Pharma. Sciences, UMD School of Pharmacy, June 2016.
  • Oliver Beckstein, "Structure and function of sodium/proton antiporter membrane proteins," Arizona State U, April 2016.
  • Alex Wlodawer, "Structural studies of medically-interesting protease inhibitors and lectins," NIH, National Cancer Institute, March 2016.
  • Jessica Seeliger, "The making of a pathogen: the what, where and how of mycobacterial membrane biogenesis," Stony Brook U, December 2015.
  • Thomas Cheatham, "Molecular dynamics simulation of nucleic acids: Convergence, reproducibility, assessment/validation, and data dissemination enabled by XSEDE and Blue Waters," School of Pharm., University of Utah, May, 2014.
  • Doug Tobias, "Ions at the air-water and membrane-water interfaces," University of California, Irvine, May, 2014.
  • Luis Cuello, "A structurally driven kinetic cycle for potassium channels," December, Texas Tech U, Health Sciences Center, December 2013.
  • Steve Lockless, "Creating robust selectivity during K+ ion transport," Department of Biology, Texas A&M U, October 2013.
  • Mangesh Chaudhari, Tulane U, July 2013.
  • Juan Vanegas, Spain, July 2013.
  • Alan Soper, UK, September 2012.
  • Ed Moczydlowski, "Mutations in functional KcsA channels." Chair, Dept of Biology, Clarkson U, December 2009.
  • George Reiter, "Coherent proton motion in water confined in carbon nanotubes and on surfaces." Dept of Physics, U of Houston, August, 2009.
  • James van Etten, "Unusual lifestyle of giant algal viruses." Dept of Plant Pathology, U of Nebraska, May 2009.
  • Dian Jiao, "Ion modeling and ligand-protein simulation with polarizable force fields." Dept of Biomedical Engineering, UT Austin, May 2009.
  • Arjun Narayanan, "Study of local and global conformational changes induced by phosphorylation using all-atom computation." CA Institute for Quantitative Biosciences, UCSF, May 2009.
  • David Rogers, "Using Bayes’ theorem for free energy calculations." Dept of Chemistry, U of Cincinnati, April 2009.
  • Hakan Gunaydin, "Accurate computation of enzymatic rate enhancement." Dept of Chem and Biochem, UCLA, February 2009.
  • Sergei Sukharev, "Mechanosensitive channels." Dept of Biology, U Maryland, January 2009.
  • Sony Joseph, "Toward ion channel based nanofluidic devices: Simulations of water and electrolyte transport in nanotubes and channels." Dept of Comp Micro/Nanotech, UIUC, January 2009.
  • Tianyi Yang, "Thermodynamic models of receptor-mediated cell-matrix adhesion." Dept of Physics, UT Austin, November 2008.
  • Dirk Gillespie, "Mechanisms of calcium ion channel permeation and selectivity." Dept of Molecular Biophys and Physiology, Rush U Medical Center, October 2008.
  • Lawrence Pratt, "From clusters to a molecular-field theory of liquids." Dept of Chem Eng, Tulane U, August 2008.
  • Jon Abramson, "Drug-protein interactions mediated by reversible exchange of electrons." Dept. of Physics, Portland State U, January 2008.
  • Chuan He, "Bacterial regulation of metal ions, virulence, and antibiotic resistance." Dept of Chemistry, The U of Chicago, December 2007.
  • Bob Eisenberg, "Ion channels: Proteins with a hole." Chair, Dept of Molecular Biophys and Physiology, Rush U Medical Center, November, 2007.
  • Dick Horn, "Plugging the pore: Hoodwinking ion channels with cationic blockers." Dept of Physiology, Thomas Jefferson Medical College, October 2007.
  • Dan Minor, "Structural studies of ion channel function and regulation." Dept of Biochem and Biophys, Dept of Cellular and Molecular Pharm, UCSF, September 2007.