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

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Computer Simulation of Liquids

2017 • 20,627 citations

Computer Simulation of Liquids

1988 • 15,963 citations

The protein data bank: A computer-based archival file for macromolecular structures

1977 • 8,627 citations

Die Berechnung optischer und elektrostatischer Gitterpotentiale

1921 • 5,649 citations

Molecular dynamics simulations at constant pressure and/or temperature

1980 • 5,396 citations

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

1986 • 3,388 citations

An approach to computing electrostatic charges for molecules

1984 • 3,231 citations

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

1983 • 2,842 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

1981 • 1,210 citations

Accurate simulation of protein dynamics in solution.

1988 • 442 citations

The role of long ranged forces in determining the structure and properties of liquid water

1983 • 394 citations

Thermodynamics and quantum corrections from molecular dynamics for liquid water

1983 • 315 citations

Structural and energetic effects of truncating long ranged interactions in ionic and polar fluids

1985 • 295 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

Comparison of two highly refined structures of bovine pancreatic trypsin inhibitor

1987 • 210 citations

Are time-averaged restraints necessary for nuclear magnetic resonance refinement?

1991 • 139 citations

A molecular dynamics simulation of polyalanine: An analysis of equilibrium motions and helix–coil transitions

1991 • 123 citations

Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water

1990 • 88 citations

Molecular dynamics studies of a DNA‐binding protein: 2. An evaluation of implicit and explicit solvent models for the molecular dynamics simulation of the Escherichia coli trp repressor

1992 • 88 citations

The influence of long-range force truncation on the thermodynamics of aqueous ionic solutions

1987 • 73 citations

Simulation of the solution structure of the H-ras p21-GTP complex

1992 • 48 citations

Molecular dynamics simulation of trp-aporepressor in a solvent

1991 • 23 citations