Theoretical study on the HIV-1 integrase–5CITEP complex based on polarized force fields

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

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.1K citations

Numerical Analysis, Cartesian Equations, Engineering +11

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell et al. · The Journal of Physical Chemistry · 1993 · 7.9K citations

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Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation

Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly et al. · Journal of the American Chemical Society · 1993 · 1.4K citations

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A new method for predicting binding affinity in computer-aided drug design

Johan Åqvist, Carmen Medina, Jan-Erik Samuelsson · Protein Engineering Design and Selection · 1994 · 1.2K citations