An investigation of molecular dynamics simulation and molecular docking: Interaction of citrus flavonoids and bovine β-lactoglobulin in focus

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 30.3K citations · Full text

Vibronic Interaction, Thermodynamic Modelling, Engineering +13

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

A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.3K citations

Numerical Analysis, Engineering, Particle Method +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

GROMACS: A message-passing parallel molecular dynamics implementation

Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen · Computer Physics Communications · 1995 · 10.2K citations

Engineering, Parallel Programming, Computational Chemistry +4