Concepedia
EBioMedicine · 2019 · 125 citations · 39 references
Open access
39
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
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations
Primitive Basis Sets, Engineering, Many-body Quantum Physic +19
General atomic and molecular electronic structure system
Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.1K citations
Parallel Calculations, Engineering, Detailed Speecup Results +18
Development and testing of a general amber force field
Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 18.8K citations
Crystal Structure, Engineering, Amber Force Fields +18
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 15.8K citations
Cluster Computing, Engineering, Molecular Biology +21