Molecular dynamics simulations of proteins in solution: Artifacts caused by the cutoff approximation

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1988 • 4,676 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Dynamics of folded proteins

1977 • 1,929 citations

Self-diffusion in normal and heavy water in the range 1-45.deg.

1973 • 1,622 citations

Accurate simulation of protein dynamics in solution.

1988 • 442 citations

Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions

1992 • 419 citations

A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular simulations

1992 • 406 citations

A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids

1984 • 373 citations

The effects of truncating long‐range forces on protein dynamics

1989 • 243 citations

Cutoff size does strongly influence molecular dynamics results on solvated polypeptides

1992 • 225 citations

Accelerated molecular dynamics simulation with the parallel fast multipole algorithm

1992 • 189 citations

On the interpretation of biochemical data by molecular dynamics computer simulation

1992 • 135 citations

Molecular Dynamics Simulations of Proteins in Water Without the Truncation of Long-range Coulomb Interactions

1992 • 106 citations

Conformational and energetic effects of truncating nonbonded interactions in an aqueous protein dynamics simulation

1993 • 93 citations

An NMR‐based molecular dynamics simulation of the interaction of the lac repressor headpiece and its operator in aqueous solution

1989 • 66 citations

Efficient calculations of coulombic interactions in biomolecular simulations with periodic boundary conditions

1993 • 48 citations

Ionic Association in Water: From Atoms to Enzymes^a

1986 • 17 citations