Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

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Natural Sciences, Biophysics, Chemistry +17

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

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Natural Sciences, Biochemistry, Biophysics +17

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites et al. · The Journal of Physical Chemistry B · 2010 · 4.7K citations

Natural Sciences, Biophysics, Chemistry +17

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

Jumin Lee, Xi Cheng, Jason Swails et al. · Journal of Chemical Theory and Computation · 2015 · 4.3K citations · Full text

Natural Sciences, Biophysics, Chemistry +17