Concepedia
Colloids and Surfaces B Biointerfaces · 2020 · 10 citations · 37 references
Open access
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Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 41.1K citations
Engineering, Liquid-liquid Flow, Fluid Mechanics +18
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 29.8K citations · Full text
Numerical Analysis, Engineering, Electrostatic Energies +18
Scalable molecular dynamics with NAMD
J. C. Phillips, Rosemary Braun, Wei Wang et al. · Journal of Computational Chemistry · 2005 · 17.1K citations · Full text
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
Alexander D. MacKerell, Donald Bashford, M. Bellott et al. · The Journal of Physical Chemistry B · 1998 · 14.4K citations
Engineering, Molecular Biology, Computational Chemistry +17
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
Kenno Vanommeslaeghe, Elizabeth Hatcher, Chitrangada Acharya et al. · Journal of Computational Chemistry · 2009 · 7.2K citations · Full text