Study of dielectric properties of meta-aramid fibers by molecular dynamics methods using modified OPLSAA force field

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations

Natural Sciences, Chemistry, Physics +17

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger et al. · Computer Physics Communications · 2021 · 11.5K citations · Full text

Natural Sciences, Materials Science, Physics +16

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

William L. Jorgensen, Julian Tirado‐Rives · Proceedings of the National Academy of Sciences · 2005 · 1.6K citations · Full text

Natural Sciences, Chemistry, Physics +16

Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants

Simon W. de Leeuw, John W. Perram, E.R. Smith · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1980 · 1.4K citations

Natural Sciences, Physics, Computational Physics +14

Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

Michael J. Robertson, Julian Tirado‐Rives, William L. Jorgensen · Journal of Chemical Theory and Computation · 2015 · 872 citations · Full text

Natural Sciences, Biochemistry, Biophysics +17