Distinguished Member of the Technical Staff
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.
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.
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.
Mark Stevens, Susan Rempe, (2022). Carboxylate binding prefers two cations to one Physical Chemistry Chemical Physics. PCCP https://doi.org/10.1039/d2cp03561h Publication ID: 80299
Diego Gomez, Lawrence Pratt, Dilip Asthagiri, Susan Rempe, (2022). Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory Accounts of Chemical Research https://doi.org/10.1021/acs.accounts.2c00078 Publication ID: 80300
Cole Allen, Susan Rempe, Timothy Zwier, Pengyu Ren, (2022). Trapping Ca+ inside a molecular cavity: computational study of the potential energy surfaces for Ca+-[n]cycloparaphenylene, n = 5–12 Physical Chemistry Chemical Physics. PCCP https://doi.org/10.1039/d2cp00717g Publication ID: 80340
Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe, (2021). Enhancing paraoxon binding to organophosphorus hydrolase active site International Journal of Molecular Sciences https://doi.org/10.3390/ijms222312624 Publication ID: 77082
Mark Kinnan, Patrick Burton, Jeffery Greathouse, Chad Priest, Calen Leverant, Thomas Fisher, Susan Rempe, Todd Alam, David McGarvey, Bill Creasy, (2021). CB10412: Bulk CWA Destruction https://doi.org/10.2172/1835015 Publication ID: 77098
Calen Leverant, Chad Priest, Jeffery Greathouse, Mark Kinnan, Susan Rempe, (2021). Quantum calculations of vx ammonolysis and hydrolysis pathways via hydrated lithium nitride International Journal of Molecular Sciences https://doi.org/10.3390/ijms22168653 Publication ID: 80162
Susan Rempe, (2021). K Channel Transport: Hard Knocks, Soft Knocks, Other? https://doi.org/10.2172/1881680 Publication ID: 79741
Stephen Percival, Sara Russo, Chad Priest, Ryan Hill, James Ohlhausen, Leo Small, Susan Rempe, Erik Spoerke, (2021). Bio-inspired incorporation of phenylalanine enhances ionic selectivity in layer-by-layer deposited polyelectrolyte films Soft Matter https://doi.org/10.1039/D1SM00134E Publication ID: 79392
Zhifeng Jing, Joshua Rackers, Lawrence Pratt, Chengwen Liu, Susan Rempe, Pengyu Ren, (2021). Thermodynamics of ion binding and occupancy in potassium channels Chemical Science https://doi.org/10.1039/D1SC01887F Publication ID: 79261
Diego Gomez, Lawrence Pratt, David Rogers, Susan Rempe, (2021). Free energies of hydrated halide anions: High through-put computations on clusters to treat rough energy-landscapes Molecules https://doi.org/10.3390/molecules26113087 Publication ID: 76988
Henry Ashbaugh, Dilipkumar Asthagiri, Thomas Beck, Susan Rempe, (2021). Tribute to Lawrence R. Pratt The journal of physical chemistry. B https://doi.org/10.1021/acs.jpcb.1c03298 Publication ID: 79704
Monika VanGordon, Lindsey Prignano, Robert Dempski, Steven Rick, Susan Rempe, (2021). Channelrhodopsin C1C2: Photocycle kinetics and interactions near the central gate Biophysical Journal https://doi.org/10.1016/j.bpj.2021.03.002 Publication ID: 77845
AHM Hyder, Brian Morales, Malynda Cappelle, Stephen Percival, Leo Small, Erik Spoerke, Susan Rempe, W. Walker, (2021). Evaluation of electrodialysis desalination performance of novel bioinspired and conventional ion exchange membranes with sodium chloride feed solutions Membranes https://doi.org/10.3390/membranes11030217 Publication ID: 77846
Hannah Cetuk, Andriy Anishkin, Alison Scott, Susan Rempe, Robert Ernst, Sergei Sukharev, (2021). Partitioning of Seven Different Classes of Antibiotics into LPS Monolayers Supports Three Different Permeation Mechanisms through the Outer Bacterial Membrane Langmuir https://doi.org/10.1021/acs.langmuir.0c02652 Publication ID: 77544
Chad Priest, Monika VanGordon, Caroline Rempe, Mangesh Chaudhari, Mark Stevens, Steve Rick, Susan Rempe, (2021). Computing potential of the mean force profiles for ion permeation through channelrhodopsin Chimera, C1C2 Methods in Molecular Biology https://doi.org/10.1007/978-1-0716-0830-2_2 Publication ID: 77415
Susan Rempe, (2020). Boosting Technology Development to Commercialization https://www.osti.gov/servlets/purl/1798061 Publication ID: 73812
Erik Spoerke, Amanda Peretti, Stephen Percival, Leo Small, Martha Gross, Eric Schindelholz, Michael Melia, Susan Rempe, Derek Nelson, Sara Russo, ryan hill, Yang-Tse Cheng, (2020). Controlling Ion Transport in Multilayered Polymer Composites https://www.osti.gov/servlets/purl/1768365 Publication ID: 72813
Susan Rempe, James Carney, Dan Keiser, (2019). Team 107 Memzyme for Carbon Capture https://www.osti.gov/servlets/purl/1646322 Publication ID: 66933
Susan Rempe, Ying-Bing Jiang, (2019). Memzyme Technology for Cost-Effective CO2 Separations in Enhanced Oil Recovery https://www.osti.gov/servlets/purl/1646321 Publication ID: 66948
Chad Priest, Mark Kinnan, David McGarvey, Todd Alam, Patrick Burton, Bill Creasy, Jeffery Greathouse, Susan Rempe, (2019). Tactical Disablement of Neat Chemical Weapons https://www.osti.gov/servlets/purl/1643287 Publication ID: 66319
Erik Spoerke, Amanda Peretti, Stephen Percival, Leo Small, Martha Gross, Eric Schindelholz, Michael Melia, Susan Rempe, Derek Nelson, Sara Russo, (2019). The Ion Seeps Tonight: Assessing Ionic Transport in Multilayered Nanocomposites https://www.osti.gov/servlets/purl/1643247 Publication ID: 66212
Sara Russo, Stephen Percival, Leo Small, Chad Priest, Susan Rempe, James Ohlhausen, Amanda Peretti, Erik Spoerke, (2019). Bio-Inspired Selective Ion Transport Membranes https://www.osti.gov/servlets/purl/1642048 Publication ID: 64979
Stephen Percival, Stephen Percival, Susan Rempe, Susan Rempe, (2019). Biomimetic Membranes for Water Desalination https://www.osti.gov/servlets/purl/1645978 Publication ID: 65248
Susan Rempe, Ajay Muralidharan, Lawrence Pratt, (2019). How to Distinguish F-(aq) from Cl-(aq) Locally? https://www.osti.gov/servlets/purl/1641489 Publication ID: 70272
Stephen Percival, Michael Melia, Susan Rempe, (2019). RO membranes for Clean Water – Sandia Pitch Competition 2019 https://www.osti.gov/servlets/purl/1645833 Publication ID: 70633
Susan Rempe, Ajay Muralidharan, Lawrence Pratt, (2019). Molecular dynamics of Li transport in a model solid electrolyte interphase (SEI) https://www.osti.gov/servlets/purl/1640739 Publication ID: 69102
Stephen Percival, Sara Russo, Ryan Hill, Amanda Peretti, Leo Small, Susan Rempe, Erik Spoerke, (2019). Polyelectrolyte Modification of Nanoporous Membranes for Selective Ion Transport in Electrodialysis https://www.osti.gov/servlets/purl/1639715 Publication ID: 68135
Susan Rempe, Marielle Soniat, David Rogers, (2019). Assessing dispersion and exchange corrected DFT for ion hydration https://www.osti.gov/servlets/purl/1639549 Publication ID: 67720
Lea Khoury, David Mobley, Susan Rempe, Dongmei Ye, (2019). Re-engineering of Substrate Binding Site in Organophosphorus Hydrolase (OPH) via Unnatural Amino Acids https://www.osti.gov/servlets/purl/1602927 Publication ID: 67192
Lea Khoury, David Mobley, Dongmei Ye, Susan Rempe, (2019). Identification of the binding mode of diethyl p-nitrophenyl phosphate to phosphotriesterase https://www.osti.gov/servlets/purl/1602940 Publication ID: 67204
Josh Vermaas, Susan Rempe, Emad Tajkhorshid, (2018). Electrostatic lock in the transport cycle of the multidrug resistance transporter EmrE Proceedings of the National Academy of Sciences of the United States of America https://doi.org/10.1073/pnas.1722399115 Publication ID: 60035
Mangesh Chaudhari, Susan Rempe, Lawrence Pratt, Mangesh Chaudhari, (2018). Utility of Chemical Computations in Predicting Solution Free Energies of Metal Ions https://doi.org/10.1080/08927022.2017.1342127 Publication ID: 63339
Susan Rempe, PoChao Wen, Juan Vanegas, Emad Tajkhorshid, (2018). Key Dynamic Elements of TXB-Lipid II Binding in Membranes https://www.osti.gov/servlets/purl/1570923 Publication ID: 63145
Ajay Muralidharan, Lawrence Pratt, Gary Hoffman, Mangesh Chaudhari, Susan Rempe, (2018). Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors ChemSusChem https://doi.org/10.1002/cssc.201800323 Publication ID: 58906
Ang Gao, Liang Tan, Mangesh Chaudhari, D. Asthagiri, Lawrence Pratt, Susan Rempe, John Weeks, (2018). Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects Journal of Physical Chemistry B https://doi.org/10.1021/acs.jpcb.8b01711 Publication ID: 58890
A. Muralidharan, L. Pratt, Mangesh Chaudhari, Susan Rempe, (2018). Comparison of single-ion molecular dynamics in common solvents Journal of Chemical Physics https://doi.org/10.1063/1.5023121 Publication ID: 58892
Stephen Percival, Leo Small, Susan Rempe, Erik Spoerke, (2018). Polyelectrolyte Modification of Nanoporous Membranes for Selective Ion Transport in Electrodialysis https://www.osti.gov/servlets/purl/1525588 Publication ID: 61939
Mangesh Chaudhari, Ajay Muralidharan, Lawrence Pratt, Susan Rempe, (2018). Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions Topics in Current Chemistry https://doi.org/10.1007/s41061-018-0187-2 Publication ID: 58891
Susan Rempe, Po-Chao Wen, Juan Vanegas, Emad Tajkhorshid, (2018). Probing key elements of teixobactin-lipid II interactions in membrane https://www.osti.gov/servlets/purl/1525655 Publication ID: 61777
Mangesh Chaudhari, Lawrence Pratt, Susan Rempe, (2018). Utility of chemical computations in predicting solution free energies of metal ions Molecular Simulation https://doi.org/10.1080/08927022.2017.1342127 Publication ID: 59491
Po Wen, Juan Vanegas, Susan Rempe, Emad Tajkhorshid, (2018). Probing key elements of teixobactin-lipid II interactions in membranes Chemical Science https://doi.org/10.1039/C8SC02616E Publication ID: 60790
Stephen Percival, Leo Small, Erik Spoerke, Susan Rempe, (2018). Polyelectrolyte layer-by-layer deposition on nanoporous supports for ion selective membranes RSC Advances https://doi.org/10.1039/C8RA05580G Publication ID: 59580
Mangesh Chaudhari, Susan Rempe, Anson Hatch, (2017). Generalized antitoxin; hijacking exotoxin translocation machinery https://www.osti.gov/servlets/purl/1510661 Publication ID: 54068
Mangesh Chaudhari, Susan Rempe, Lawrence Pratt, (2017). Quasi-chemical theory of F-(aq): The "no split occupancies rule" revisited Journal of Chemical Physics https://doi.org/10.1063/1.4986244 Publication ID: 58887
Mangesh Chaudhari, Ajay Muralidharan, Susan Rempe, Lawrence Pratt, Mangesh Chaudhari, (2017). Molecular dynamics simulations of Lithium ion transport through solid electrode interface layer https://www.osti.gov/servlets/purl/1458167 Publication ID: 56674
Mangesh Chaudhari, Susan Rempe, (2017). Bio-inspired Membranes https://www.osti.gov/servlets/purl/1507632 Publication ID: 56328
Mangesh Chaudhari, Ajay Muralidharan, Susan Rempe, Lawrence Pratt, Mangesh Chaudhari, (2017). Molecular dynamics simulations of Lithium ion transport through solid electrode interface layer https://www.osti.gov/servlets/purl/1457846 Publication ID: 56116
Michael Kent, Juan Vanegas, Rogers. M., Bryan Carson, Sadie La Bauve, Briana 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 https://www.osti.gov/servlets/purl/1457940 Publication ID: 56254
Susan Rempe, (2017). The Unexpected Role of Ligand Number in Specific Ion Binding https://www.osti.gov/servlets/purl/1456618 Publication ID: 55945
Susan Rempe, Mark Stevens, David Rogers, Juan Vanegas, (2017). Probing Small-Molecule Degradation to Counter Enzyme Promiscuity https://doi.org/10.2172/1343651 Publication ID: 54615
Mangesh Chaudhari, Jijeesh Nair, Lawrence Pratt, Fernando Soto, Perla Balbuena, Susan Rempe, (2016). Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion Journal of Chemical Theory and Computation https://doi.org/10.1021/acs.jctc.6b00824 Publication ID: 52717
Anne Ruffing, George Bachand, Jerilyn Timlin, Ronald Manginell, Corey Hudson, Kelly Williams, Susan Rempe, C. Brinker, Maryla Olszewska-Wasiolek, Don Hanson, Victoria VanderNoot, (2016). SNL Capabilities for IV&V – DARPA BTO https://www.osti.gov/servlets/purl/1428154 Publication ID: 47973
Elisa La Bauve, Briana Vernon, Dongmei Ye, David Rogers, Cathryn Siegrist, Bryan Carson, Susan Rempe, Aihua Zheng, Margaret Kielian, Andrew Shreve, Michael Kent, (2016). Method for measuring the unbinding energy of strongly-bound membrane-associated proteins Biochimica et Biophysica Acta – Biomembranes https://doi.org/10.1016/j.bbamem.2016.07.004 Publication ID: 53923
Mark Rigali, James Miller, Susan Altman, Laura Biedermann, Patrick Brady, Stephanie Kuzio, T. Nenoff, Susan Rempe, (2016). DESALINATION AND WATER TREATMENT RESEARCH AT SANDIA NATIONAL LABORATORIES https://doi.org/10.2172/1333271 Publication ID: 47821
Susan Rempe, Josh Vermaas, Emad Tajkhorshid, (2016). Coupling Chemical Energy with Protein Conformational Changes to Translocate Small Molecules Across Membranes https://doi.org/10.2172/1563079 Publication ID: 47220
Susan Rempe, Mangesh Chaudhari, Ajay Muralidharan, Lawrence Pratt, (2016). Scaling atomic partial charges of carbonate solvents for Li+ solvation & diffusion https://www.osti.gov/servlets/purl/1404799 Publication ID: 47249
Lawrence Pratt, Mangesh Chaudhari, Susan Rempe, (2016). Statistical Analyses of Hydrophobic Interactions: A Mini-Review Journal of Physical Chemistry B https://doi.org/10.1021/acs.jpcb.6b04082 Publication ID: 50987
Xinli You, Mangesh Chaudhari, Susan Rempe, Lawrence Pratt, (2016). Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations Journal of Physical Chemistry B https://doi.org/10.1021/acs.jpcb.5b09561 Publication ID: 45819
Susan Rempe, Monika VanGordon, Gaurav Gyawali, Steven Rick, (2016). Channelrhodopsins: Proton transport and mutation studies (in forgotten C1C2) https://www.osti.gov/servlets/purl/1347648 Publication ID: 48911
Mangesh Chaudhari, Susan Rempe, Juan Vanegas, (2016). Strontium and Barium In Aqueous Solution and an Ion channel blocking site https://doi.org/10.1016/j.bpj.2016.11.613 Publication ID: 48781
Susan Rempe, Josh Vermaas, Emad Tajkhorshid, (2016). Electrostatic lock controlling structural transition in the EmrE polyaromatic cation transporter https://www.osti.gov/servlets/purl/1422159 Publication ID: 48600
Michael Kent, Elisa La Bauve, Briana Vernon, Dongmei Ye, David Rogers, Cathryn Mayes, Bryan Carson, Susan Rempe, Aihua Zheng, Margaret Kielian, Andrew Shreve, Michael Kent, (2016). New Method for Measuring the Anchoring Energy of Strongly-Bound Membrane-Associated Proteins [Method for measuring the anchoring energy of strongly-bound membrane-associated proteins] Biophysical Journal https://doi.org/10.1016/j.bpj.2015.11.3091 Publication ID: 49118
Erik Spoerke, Leo Small, David Wheeler, Alina Martinez, Virginia VanDelinder, George Bachand, Susan Rempe, (2016). "Eel-ectrifying" Membranes: Toward the development of biomimetic ion-based energy storage https://www.osti.gov/servlets/purl/1340561 Publication ID: 46748
Erik Spoerke, Leo Small, Jill Wheeler, Alina Martinez, Virginia VanDelinder, George Bachand, Susan Rempe, (2015). Electric Eels: Bizarre Natural Phenomena or Inspiration for Novel Nanocomposite Energy Storage https://www.osti.gov/servlets/purl/1331858 Publication ID: 46495
Kevin Leung, Mangesh Chaudhari, Susan Rempe, Kyle Fenton, Harry Pratt, Chad Staiger, Ganesan Nagasubramanian, (2015). Density Functional Theory and Conductivity Studies of Boron-Based Anion Receptors [Poster] https://doi.org/10.1149/2.1021509jes Publication ID: 46162
Mangesh Chaudhari, Xinli You, Susan Rempe, Lawrence Pratt, (2015). Dielectric Properties of EC and PC using MD simulations https://www.osti.gov/servlets/purl/1334579 Publication ID: 46046
Juan Vanegas, Andriy Anishkin, Sergei Sukharev, Susan Rempe, (2015). Active Role of the Substrate During Catalysis by the Therapeutic Enzyme L-asparaginase II https://doi.org/10.1016/j.bpj.2014.11.1233 Publication ID: 45342
Kyle Fenton, Ganesan Nagasubramanian, Chad Staiger, Harry Pratt, Susan Rempe, Kevin Leung, Mangesh Chaudhari, Travis Anderson, (2015). Organosilicon-Based Electrolytes for Long-Life Lithium Primary Batteries https://doi.org/10.2172/1222982 Publication ID: 45741
Mangesh Chaudhari, Susan Rempe, Lawrence Pratt, Dilip Asthagiri, Liang Tan, Dubravko Sabo, (2015). Hydration of classic hydrophobic solutes Ar and Kr https://www.osti.gov/servlets/purl/1327465 Publication ID: 45180
Mangesh Chaudhari, Dubravko Sabo, Lawrence Pratt, Susan Rempe, (2015). Hydration of Kr(aq) in Dilute and Concentrated Solutions Journal of Physical Chemistry B https://doi.org/10.1021/jp508866h Publication ID: 38346
Gaurav Gyawali, Susan Rempe, Steven Rick, Monika VanGordon, (2015). Channelrhodopsin mutants: in search of novel gating mechanism https://www.osti.gov/servlets/purl/1331541 Publication ID: 44562
Mangesh Chaudhari, Xinli Tulane, Lawrence Pratt-Tulane, Steven Rick, Susan Rempe, (2015). Dielectric Properties of Ethylene Carbonate and Propylene Carbonate using Molecular Dynamics Simulations https://www.osti.gov/servlets/purl/1262940 Publication ID: 44350
Juan Vanegas, Andriy Anishkin, David Rogers, Philip Lorenzi, Wai Chan, Preeti Purwaha, John Weinstein, Sergei Sukharev, Susan Rempe, (2015). Probing Small-Molecule Degradation to Counter Enzyme Promiscuity https://www.osti.gov/servlets/purl/1258262 Publication ID: 43580
Susan Rempe, Mangesh Chaudhari, (2015). Interfacial interactions between water ions and polymers that aid in water purification https://www.osti.gov/servlets/purl/1251366 Publication ID: 43268
Susan Rempe, Andriy Anishkin, Juan Vanegas, David Rogers, Wai Chan, phil lorenzi, Preeti Purwaha, John Weinstein, Sergei Sukharev, (2015). Substrate recognition by therapeutic L-Asparaginase: Asn vs Gln https://www.osti.gov/servlets/purl/1251367 Publication ID: 43269
Susan Rempe, Monika VanGordon, Steve Rick, (2015). Channelrhodopsin: Molecular dynamics studies of hydration and cation transport https://www.osti.gov/servlets/purl/1251368 Publication ID: 43270
Susan Rempe, Steve Rick, Monika VanGordon, (2015). Channelrhodopsin: Structure vs Function Relationships from MD Simulations https://www.osti.gov/servlets/purl/1531055 Publication ID: 43271
Mangesh Chaudhari, Susan Rempe, Anson Hatch, Christopher Baker, (2015). Protein translocation through model nanopore https://www.osti.gov/servlets/purl/1530975 Publication ID: 43048
Susan Rempe, Anson Hatch, David Rogers, Mathias Anderson, Ali mani, Junyu Mai, Ben Schudel, (2015). pH Dynamics During Concentration Polarization https://www.osti.gov/servlets/purl/1507053 Publication ID: 43177
Mangesh Chaudhari, Susan Rempe, Dubravko Sabo, Lawrence Pratt, (2015). Hydration of Kr(aq) in dilute and concentrated solutions https://doi.org/10.1021/jp508866h Publication ID: 42459
P. Mason, S. Ansell, G. Neilson, Susan Rempe, (2015). Neutron scattering studies of the hydration structure of Li+ Journal of Physical Chemistry A https://doi.org/10.1021/jp511508n Publication ID: 42526
Juan Vanegas, David Rogers, Michael Kent, Susan Rempe, (2015). Role of Electrostatic Interactions in the Anchoring of Dengue E Protein to Lipid Membranes https://www.osti.gov/servlets/purl/1239091 Publication ID: 41704
Kevin Leung, Mangesh Chaudhari, Susan Rempe, Kyle Fenton, Harry Pratt, Chad Staiger, Ganesan Nagasubramanian, (2015). Density functional theory and conductivity studies of boron-based anion receptors Journal of the Electrochemical Society https://doi.org/10.1149/2.1021509jes Publication ID: 42591
Mangesh Chaudhari, Juan Vanegas, Anson Hatch, Susan Rempe, (2014). Mimic Protective Antigen (PA) nanopore to combat/block Anthrax Lethal Factor (LF) https://www.osti.gov/servlets/purl/1242746 Publication ID: 39711
Juan Vanegas, Andriy Anishkin, David Rogers, Sergei Sukharev, Susan Rempe, (2014). Active Role of the Substrate During Catalysis by the Therapeutic Enzyme L-Asparaginase II https://doi.org/10.1016/j.bpj.2014.11.1233 Publication ID: 39846
Mangesh Chaudhari, Juan Vanegas, Susan Rempe, (2014). Hydration mimicry of Mg Ca Sr and Ba ions in the ion-channel https://www.osti.gov/servlets/purl/1315161 Publication ID: 39847
Yaqin Fu, Binsong Li, Ying Jiang, Darren Dunphy, Andy Tsai, Siu Tam, Hongyou Fan, Hongxia Zhang, David Rogers, Susan Rempe, Plamen Atanassov, Joseph Cecchi, C. Brinker, (2014). Atomic layer deposition of l -alanine polypeptide Journal of the American Chemical Society https://doi.org/10.1021/ja5043403 Publication ID: 42525
Susan Rempe, (2014). Biomimetic Membranes for Water Purification https://www.osti.gov/servlets/purl/1314559 Publication ID: 38950
Susan Rempe, Wai 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/biblio/1184469 Publication ID: 38895
Mangesh Chaudhari, Susan Rempe, Marielle Soniat, (2014). Octa coordination and the hydrated Ba2+ ion Submitting it to J. Phys. Chem. Letters https://www.osti.gov/biblio/1184453 Publication ID: 38756
Susan Rempe, Mangesh Chaudhari, (2014). Protein entry into model nano-fluidic pores https://www.osti.gov/servlets/purl/1506906 Publication ID: 37805
Mangesh Chaudhari, Susan Rempe, Marielle Soniat, (2014). ￼ Quasi-chemical theory for Ba2+ and Sr2+ hydration https://www.osti.gov/servlets/purl/1496678 Publication ID: 37585
Susan Rempe, (2014). Biomimetic Membranes for Water Purification https://www.osti.gov/servlets/purl/1145904 Publication ID: 40788
Susan Rempe, (2014). R&D 100 entry form 2014: Nano-Stabilized Enzymatic Membrane for Carbon Dioxide Capture https://www.osti.gov/servlets/purl/1700642 Publication ID: 40467
Susan Rempe, (2014). Density functional studies of Rb+ hydration: Probing the analogy between Rb+ & K+ in K-channels[ https://www.osti.gov/servlets/purl/1140734 Publication ID: 37252
Kevin Leung, Susan Rempe, Michael Foster, (2013). Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries Journal of the Electrochemical Society https://doi.org/10.1149/2.092401jes Publication ID: 35695
Susan Rempe, (2013). Case study of Rb%2B(aq) quasi-chemical theory of ion hydration and the no split occupancies rule Annual Reports of the Royal Society for Chemistry, Part C https://www.osti.gov/biblio/1145238 Publication ID: 32487
Susan Rempe, Bianca Thayer, (2013). Bio-mimetic membranes https://www.osti.gov/servlets/purl/1657743 Publication ID: 32122
David Rogers, Michael Kent, Susan Rempe, (2013). MOLECULAR MODELING OF THE ATTACHMENT OF THE DENGUE II ENVELOPE PROTEIN INTO HOST ENDOSOMAL MEMBRANES https://www.osti.gov/biblio/1062856 Publication ID: 31578
Susan Rempe, David Rogers, (2012). Computational optimization of synthetic water channels https://doi.org/10.2172/1096482 Publication ID: 26622
Nancy Missert, Robert Garcia, Ganesan Nagasubramanian, Kevin Leung, Susan Rempe, David Rogers, (2012). Surface engineering of electrospun fibers to optimize ion and electron transport in Li%2B battery cathodes https://doi.org/10.2172/1055879 Publication ID: 30410
Susan Rempe, David Rogers, Binsong Li, Hongyou Fan, C. Brinker, (2012). Atomic layer deposition of L-alanine polypeptide Proposed for publication in J of American Chemical Society. https://www.osti.gov/biblio/1061214 Publication ID: 30714
Amalie Frischknecht, Todd Alam, Jason Azoulay, Dan Bolintineanu, Joseph Cordaro, Dustin Murtagh, Susan Rempe, Mark Stevens, (2012). Effects of morphology on ion transport in ionomers for energy storage https://doi.org/10.2172/1055651 Publication ID: 30344
David Rogers, Susan Rempe, (2012). Solute Partitioning and Transport With Molecular Dynamics Simulations https://www.osti.gov/biblio/1064300 Publication ID: 29067
David Rogers, Dian Jiao, Susan Rempe, (2012). Chemical Solvation of Ions and Small Molecules: Local Thermodynamic Models Proposed for publication in Annual Reports in Computational Chemistry. https://doi.org/10.1016/B978-0-444-59440-2.00004-1 Publication ID: 27171
Susan Rempe, (2012). Ion Discrimination by Nanoscale Design https://www.osti.gov/servlets/purl/1117755 Publication ID: 27293
David Rogers, Susan Rempe, (2012). Response to Comment on ?Probing the Thermodynamics of …’ Proposed for publication in Journal of Physical Chemistry B. https://www.osti.gov/biblio/1062783 Publication ID: 26105
David Rogers, Susan Rempe, (2011). Poster for Thermodynamics of Energy Conversion Devices https://www.osti.gov/servlets/purl/1140865 Publication ID: 25142
Dian Jiao, Susan Rempe, (2011). Combined DFT and Continuum Calculation of pKas in Carbonic Anhydrase https://www.osti.gov/servlets/purl/1106616 Publication ID: 24110
David Rogers, Susan Rempe, (2011). Probing the thermodynamics of competitive ion binding using minimum energy structures Journal of Physical Chemistry B https://www.osti.gov/servlets/purl/1124301 Publication ID: 17285
Susan Rempe, (2011). Computational Material Science for Desal Membrane Design https://www.osti.gov/servlets/purl/1666235 Publication ID: 23354
David Rogers, Susan Rempe, (2011). Organizing Desalination Membrane Design Using Thermodynamic Cycles https://www.osti.gov/servlets/purl/1108241 Publication ID: 22608
Susan Rempe, David Rogers, (2011). Design Principles for K%2B Selectivity in Membrane Transport J of Gen Physiol https://www.osti.gov/biblio/1108093 Publication ID: 22734
David Rogers, Susan Rempe, (2011). Information Theory and Statistical Mechanics Revisited Journal of Statistical Physics https://www.osti.gov/biblio/1108261 Publication ID: 22567
Susan Rempe, (2011). CO2 Sequestration study by Quasi-chemical Theory https://www.osti.gov/servlets/purl/1108365 Publication ID: 22395
Susan Rempe, Kevin Leung, C. Brinker, David Rogers, (2011). Biomimetic Membranes for Water Purification https://www.osti.gov/servlets/purl/1671540 Publication ID: 22115
David Rogers, Susan Rempe, C. Brinker, (2011). Thermodynamic Analysis of Nanoporous Membrane Separation Processes https://www.osti.gov/servlets/purl/1120655 Publication ID: 21972
Susan Rempe, Carol Kozina, Seema Singh, Steven Branda, Howland Jones, Michael Sinclair, (2011). Environmental perturbations to fluorescent proteins allow unambiguous discrimination of constructs with identical sequence Physical Biology https://www.osti.gov/biblio/1109408 Publication ID: 21560
Todd 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 https://www.osti.gov/servlets/purl/1110561 Publication ID: 21337
Susan Rempe, David Rogers, Stephen Buerger, Michael Kuehl, Anson Hatch, Vinay Abhyankar, Junyu Mai, Shawn Dirk, Susan Brozik, Vincent De Sapio, Joseph Schoeniger, (2010). Biotechnology development for biomedical applications https://doi.org/10.2172/1011213 Publication ID: 20781
David Rogers, C. Brinker, Yifeng Wang, Kevin Leung, Susan Rempe, (2010). Thermodynamic Analysis of Nanoporous Membrane Separation Processes https://www.osti.gov/servlets/purl/1121697 Publication ID: 20230
Dian Jiao, Susan Rempe, (2010). Hydration free energy calculation with quasi-chemical theory https://www.osti.gov/biblio/1021716 Publication ID: 19048
David Rogers, Susan Rempe, (2010). Probing the thermodynamics of competitive ion binding using minimum energy structures : why and how to apply QCT to coordination complexes https://www.osti.gov/biblio/1021685 Publication ID: 19109
Kevin Leung, Dian Jiao, Susan Rempe, T. Nenoff, (2010). First principles calculations of Ni(q%2B) and Ni2(q%2B) redox potentials and dimerization free energies in water Journal of computational and theoretical chemistry https://www.osti.gov/biblio/1124221 Publication ID: 18154
Susan Rempe, Elizabeth Carles, (2009). Patch-clamp and live fluorescence imaging analysis of the effect of potassium channel blockade on lipopolysaccharide-induced immune signaling https://www.osti.gov/servlets/purl/1141671 Publication ID: 16837
Susan Rempe, John Merson, C. Brinker, Kevin Leung, Seema Singh, Sameer Varma, Zhiwei Chen, Peter Feibelman, (2009). Understanding & Optimizing Water Flux & Salt Rejection in Nanoporous Membranes https://www.osti.gov/servlets/purl/1695539 Publication ID: 16579
Kevin Leung, Susan Rempe, (2008). Ion rejection by nanoporous membranes in pressure-driven molecular dynamics simulations Proposed for publication in the Journal of Computational and Theoretical Nanoscience. https://www.osti.gov/biblio/951524 Publication ID: 15158
Randall Cygan, YingBing Jiang, Todd Alam, C. Brinker, Bruce Bunker, Kevin Leung, T. Nenoff, May Nyman, Nathan Ockwig, Christopher Orendorff, Susan Rempe, Seema Singh, Louise Criscenti, Mark Stevens, K. Thürmer, Frank Van Swol, Sameer Varma, Paul Crozier, Peter Feibelman, Jack Houston, Dale Huber, (2008). Exploiting interfacial water properties for desalination and purification applications https://doi.org/10.2172/942190 Publication ID: 14672
Susan Rempe, Otto von Lilienfeld-Toal, (2008). Ab initio molecular dynamics calculation of ion hydration free energies Proposed for publication in the Journal of Chemical Physics. https://www.osti.gov/biblio/947317 Publication ID: 14543
Susan Rempe, (2008). Ion discrimination by nanoscale design https://www.osti.gov/servlets/purl/1143255 Publication ID: 14269
Dubravko Sabo, Sameer Varma, Susan Rempe, (2008). Classical/Ab initio molecular simulations and quasichemical approach to study hydrophobic and hydrophilic hydration phenomena Pccp https://www.osti.gov/biblio/1143361 Publication ID: 13787
Sameer Varma, Susan Rempe, (2008). Structural Transitions in Ion Coordination Driven by Changes in Competition for Ligand Binding Journal of American Chemical Society https://doi.org/10.1021/ja803575y Publication ID: 13218
Dubravko Sabo, Sameer Varma, Susan Rempe, (2008). Hydrophobic interactions at molecular scale https://www.osti.gov/servlets/purl/1146302 Publication ID: 12930
Dubravko Sabo, Sameer Varma, Susan Rempe, (2008). Classical/ab initio molecular dynamics and quasichemical approach to the study of hydrophobic/hydrophilic hydration phenomena https://www.osti.gov/servlets/purl/1146138 Publication ID: 12605
Sameer Varma, Dubravko Sabo, Susan Rempe, (2008). Classical and quantum chemical studies of Rb+ & Cs+ to understand mechanisms in K-channels https://www.osti.gov/servlets/purl/1146154 Publication ID: 12534
Kevin Leung, David Robinson, Susan Rempe, (2007). Final report : LDRD project 79824 carbon nanotube sorting via DNA-directed self-assembly https://doi.org/10.2172/922755 Publication ID: 11425
Randall Cygan, Bruce Bunker, C. Brinker, Christopher Orendorff, May Nyman, Kevin Leung, Susan Rempe, Dale Huber, (2007). A molecular basis for advanced materials in water treatment Proposed for publication in the Materials Research Society Bulletin. https://www.osti.gov/biblio/1051700 Publication ID: 11059
Sameer Varma, Susan Rempe, Dubravko Sabo, (2007). K%2B/Na%2B selectivity in K-channels and valinomycin: Phase-activated Vs phase-tolerant mechanisms Pnas https://www.osti.gov/biblio/1148089 Publication ID: 10372
Susan Rempe, (2007). Optimized water flux & salt rejection in nanoporous membranes https://www.osti.gov/servlets/purl/1147821 Publication ID: 10454
Sameer Varma, Susan Rempe, Dubravko Sabo, (2007). Comparing the determinants of K+/Na+ selectivity in K-channels and Valinomycin – An ab initio study https://www.osti.gov/servlets/purl/1266899 Publication ID: 9452
Susan Rempe, Dubravko Sabo, Jeffery Greathouse, Marcus Martin, (2006). Molecular studies of the structural properties of hydrogen gas in bulk water Proposed for publication in the Molecular Simulation Journal. https://www.osti.gov/biblio/952145 Publication ID: 6800
Susan Rempe, Sameer Varma, (2006). Tuning ion coordination preferences to enable selective permeation:supplemental information Proposed for publication in Nature. https://www.osti.gov/biblio/901416 Publication ID: 6719
Susan Rempe, Sameer Varma, (2006). Tuning ion coordination preferences to enable selective permeation Proposed for publication in Nature. https://www.osti.gov/biblio/901414 Publication ID: 6720
Amalie Frischknecht, Marcus Martin, Susan Rempe, (2006). Final report :LDRD project 84269 supramolecular structures of peptide-wrapped carbon nanotubes https://doi.org/10.2172/877145 Publication ID: 6485
Susan Rempe, (2005). Fuel traps: mapping hydrogen stability via water occupation https://www.osti.gov/servlets/purl/1465825 Publication ID: 6244
Susan Rempe, Peter Schultz, Michael Chandross, (2005). Density functional theory study of transition metal porphine adsorption on gold surface and electric field induced conformation changes Proposed for publication in the Journal of the American Chemical Society. https://www.osti.gov/biblio/970708 Publication ID: 5641
Susan Rempe, Christian Lorenz, (2005). Salt permeation and exclusion in silica and graphitic pores Proposed for publication in Physical Review Letters. https://www.osti.gov/biblio/970732 Publication ID: 5662
Susan Rempe, (2005). Ab initio rigid water : effect on water geometry, ion hydration, and thermodynamics Proposed for publication in Physical Chemistry Chemical Physics (PCCP). https://www.osti.gov/biblio/972133 Publication ID: 5524
Susan Rempe, Kevin Leung, (2005). Anion dissolution : a microscopic study of Cl-(aq) https://www.osti.gov/biblio/949023 Publication ID: 4823
Susan Rempe, Kevin Leung, (2004). Dynamic (De-) protonation reactions: glycine https://www.osti.gov/biblio/1144064 Publication ID: 3951
Susan Rempe, Kevin Leung, (2004). Dynamic protonation and deprotonation reactions in glycine https://www.osti.gov/biblio/970222 Publication ID: 3730
Susan Rempe, (2004). Water-water interaction and edge termination effects on water confined in nanotubes Proposed for publication in the Journal of the American Chemical Society. https://www.osti.gov/biblio/953340 Publication ID: 3139
Susan Rempe, Susan Rempe, (2003). Hydration of divalent cations Proposed for publication in Chemical Physical Letters. https://www.osti.gov/biblio/926788 Publication ID: 2256
Kevin Leung, Kevin Leung, Susan Rempe, (2003). Ab initio molecular dynamics study of formate ion hydration Proposed for publication in Journal of the American Chemical Society. https://www.osti.gov/biblio/923594 Publication ID: 2037
Laura Frink, Susan Rempe, Shawn Means, Mark Stevens, Paul Crozier, Marcus Martin, Mark Sears, Harold Hjalmarson, (2002). Predicting Function of Biological Macromolecules: A Summary of LDRD Activities: Project 10746 https://doi.org/10.2172/805869 Publication ID: 1607
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
- 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)
- 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
- New funding from DTRA
- Article accepted in RSC Adv. on a new ion-selective polyelectrolyte membrane
- Nat. Commun. article published with a News and Views (Ultra-thin enzymatic liquid membrane for CO2 separation and capture, Embedded enzymes catalyse capture)
- News Release on countering anti-microbial drug resistance in bacteria
- News Release on bio-inspired membranes for CO2 capture
- Article published in Chem. Sci. on interactions between a new class of antimicrobial compound and its lipid target in bacterial membranes
- Article published in PNAS on a bacterial drug efflux pump with Commentary
- Article published in Sci. Rep. on Li+ ion and the solid-electrolyte interphase of batteries
- Invited article published in J. Chem. Phys. on ion dynamics in common solvents for Special Topic Issue on Ions in Water
- Invited article published in J. Chem. Phys. on divalent ions and ion channels for Special Topic Issue on Ions in Water
- Article published in BBA: Biomembranes on insertion of Dengue virus envelope protein into lipid bilayers Invited article published in Mol. Simul. on predicting free energies of metal ion hydration
- Article published in JPCB on solute attractive forces in hydrophobic effects Invited review published in Top. Curr. Chem. for Special Issue on Modeling Electrochemical Energy Storage at the Atomic Scale
- Article on anthrax toxins published in ACS Applied Materials & Interfaces
- Invited review of carbon nanotube-based supercapacitors published in ChemSusChem
- New grant awarded from DOE Dr. Rempe elected Vice Chair and Chair-Elect for Gordon Research Conference on Water and Aqueous Solutions
- Dr. Rempe elected Chair of the Permeation & Transport sub-group of the Biophysical Society
- Dr. Rempe joins the Board of Directors of the Telluride Science Research Center
- Congratulations to Monika VanGordon on her new position in industry!
- 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.)
- CO2 Memzyme™ on the front page of the ABQ Journal: "Environmental game-changer"
- News releases on CO2 Memzyme™: Sandia, Phys.org, ClimateNewsNetwork, Innovation Magazine
- Dr. Rempe chairs the biennial Telluride Science Research Center Workshop on "Ions in Solution: Energy, Biology, and Environment" with Drs. Lawrence Pratt and Tom Beck
- Dr. Rempe elected vice-chair of the Permeation and Transport sub-group of the Biophysical Society Invited mini-review of hydrophobic interactions ACS Editor’s Choice (J. Phys. Chem. B)
- Invited articles to Bruce Garrett Festschrift published (J. Phys. Checm. B vol. 120)
- U.S. patent issued "Biomimetic membranes"
- U.S. patent issued "Enzymatically active high selectivity gas-permeable membranes"
- New funding received from DTRA
- Welcome to Prof. Lawrence Pratt on his sabbatical!
- Congratulations to Dr. Juan Vanegas on his new position at U. of Vermont
Patents and Videos
- ‘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)
- Nano-stabilized Enzymatic Membrane for CO2 Capture Biomimetic Membranes for Water Purification Statistical Analyses of Hydrophobic Interactions
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.