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Paul S. Crozier

Voice: (505) 845-9714; Fax: (505) 845-7442; E-mail: pscrozi@sandia.gov
Sandia National Laboratories, P. O. Box 5800, Mail Stop 1322, Albuquerque, NM 87185-1322

 

 

Projects/Research

  • Code development for plasma modeling via DSMC + PIC methods.
  • Simulation of rarefied gas chemistry in the hypersonic regime.
  • MD simulation of system generated EMP materials effects.
  • Faster MD simulation on novel hardware architechtures.
  • Development and support of the LAMMPS MD software package.

 

Publications

 

Sachs, J.N., Crozier, P.S., Woolf, T.B., Atomistic simulations of biologically realistic transmembrane potential gradients,” J. Chem. Phys., 121, 10847-51, (2004).

 

Jang, H., Crozier, P.S., Stevens, M.J., Woolf, T.B., “How environment supports a state: Molecular dynamics simulations of two states in bacteriorhodopsin suggest lipid and water compensation,” Biophys. J., 87, 129-145, (2004).

 

Crozier, P.S., Stevens, M.J., Woolf, T.B., “Molecular dynamcis simulation of rhodopsin photoisomerization,” Biophys. J., 86, 16A-16A, (2004).

 

Crozier, P.S., Stevens, M.J., Forrest, L.R., and Woolf, T.B., " Molecular dynamics simulation of dark-adapted rhodopsin in an explicit membrane bilayer: coupling between local retinal and larger scale conformational changes," J. Mol. Biol., 333, 493-514, (2003).

Crozier, P.S., Stevens, M.J., "Simulations of single grafted polyelectrolyte chains: ssDNA and dsDNA," J. Chem. Phys., 118, 3855-3860, (2003).

Crozier, P.S., Rowley R.L., “Activity coefficient prediction by osmotic molecular dynamics,” Fluid Phase Equilib., 193, 53-73, (2002).

Crozier, P.S., Stevens, M.J., “Simulations of DNA,” Biophys. J., 82, 130A-130A, (2002).

Woolf, T.B., Forrest, L.R., Crozier, P.S., and Stevens, M., “Molecular dynamics simulation of rhodopsin in a DOPC bilayer: Effect of the lipid environment,” Biophys. J., 82, 536A-536A, (2002).

Crozier, P.S., Henderson, D., Rowley, R.L., and Busath, D.D., “Model channel ion currents in NaCl-extended simple point charge water solution with applied-field molecular dynamics,” Biophys. J., 81, 3077-3089, (2001).

Crozier, P.S., Rowley, R.L., Holladay, N.B., Henderson, D., and Busath, D.D., “Molecular dynamics simulation of continuous current flow through a model biological membrane channel,” Phys. Rev. Lett., 86, 2467-2470, (2001).

Crozier, P.S., Rowley, R.L., and Henderson, D., “Molecular-dynamics simulations of ion size effects on the fluid structure of aqueous electrolyte systems between charged model electrodes,” J. Chem. Phys., 114, 7513-7517, (2001).

Busath, D.D., Boda, D., Crozier, P.S., Rowley, R.L., Holladay, N.B., Henderson, D., “Simulations of selectivity and current flow in model channels,” Biophys. J., 80, 114A-114A, (2001).

Crozier, P.S., Rowley, R.L., and Henderson, D., “Molecular dynamics calculations of the electrochemical properties of electrolyte systems between charged electrodes,” J. Chem. Phys., 113, 9202-9207, (2000).

Crozier, P.S., Rowley, R.L., Henderson, D., and Boda, D., “A corrected 3D Ewald calculation of the low effective temperature properties of the electrochemical interface,” Chem. Phys. Lett., 325, 675-677, (2000).

Crozier, P.S., Rowley, R.L., Spohr, E., and Henderson, D., “Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules,” J. Chem. Phys., 112, 9253-9257, (2000).

Resume/Biography

Education

Ph.D. Chemical Engineering, Brigham Young University, 1997-2001.  3.98 GPA.  Dissertation title: "Slab-geometry molecular dynamics simulations: development and application to calculation of activity coefficients, interfacial electrochemistry, and ion channel transport

B.S. Chemical Engineering, Brigham Young University, 1992-1997.  Cum Laude, 3.87 GPA. 
 

Professional Experience

Senior Member of Technical Staff, 2004-present.  Multiscale Computational Materials Methods, Sandia National Laboratories.  Ongoing plasma and molecular simulation research efforts in computational materials science and molecular biology. Also involved in computational plasma simulation code development and molecular simulation methods development.  Use and collaborate in development of the LAMMPS molecular dynamics code and the pizza.py suite of pre- and post-processing tools for MD.

Limited Term Technical Staff, 2001-2004.  Computational Materials and Molecular Biology Department, Sandia National Laboratories.  Worked in computational molecular biology with molecular dynamics simulation of globular proteins (i.e. RuBisCO) and membrane proteins (i.e. rhodopsin).  Developed molecular simulation methods.  Used and collaborated in the development of the LAMMPS molecular dynamics code and other software tools of interest in computational biology.

Research Assistant, Dr. Douglas Henderson, 1999-2001. Developed molecular dynamics computer programs for the exploration of surface structure and phenomena in electrolytic systems near interfaces.  Also developed molecular dynamics code to explore ion transport through channels in biological membranes.

Research Assistant, Dr. Richard L. Rowley, 1997-2001. Developed osmotic molecular dynamics method of activity coefficient determination for realistic structured molecules.

Teaching Assistant, Department of Chemical Engineering, Brigham Young University, 1997-1998. Heat and Mass Transfer, Separations, and Polymers. Taught classes, built web-pages, helped students, graded exams.

Research Assistant, IBC Advanced Technologies, 1992-1993. Ran experiments on the holding capacity of super-ligands and used spectroscopy instruments to determine the concentration of metals in samples obtained from the experiments.
 

Research Interests

Computational plasma physics

  • Plasma simulation
  • Arc modeling
  • Direct Simulation Monte Carlo (DSMC) methodology
  • Particle-in-Cell (PIC) methodology

 

Microbiology simulation

  • Globular proteins
  • Membrane proteins
  • DNA, polyelectrolytes
  • Ion channel permeation
  • Protein folding, self-assembling biomolecules

 

Materials simulation

  • Vapor-liquid and liquid-liquid phase equilibrium
  • Thermophysical property prediction
  • Surface electrochemistry

 

Molecular dynamics methodology

  • Substructured multibody molecular dynamics (SMMD) code development
  • Molecular dynamics methods and algorithm improvement
  • Slab-geometry molecular dynamics
  • Force field development


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Contact information:

Paul S. Crozier Senior Member of Technical Staff, Sandia National Laboratories, P.O. Box 5800, MS 1322, Albuquerque, NM 87185
(pscrozi@sandia.gov)
(505) 845-9714


Related Links
LAMMPS

Sandia National Laboratories