Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

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

1977 • 19,896 citations

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

1967 • 8,657 citations

Interaction Models for Water in Relation to Protein Hydration

1981 • 5,479 citations

A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

1982 • 3,693 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

Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry

1990 • 1,480 citations

Molecular Dynamics Study of Liquid Water

1971 • 1,365 citations

Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

1989 • 1,052 citations

Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations

1988 • 493 citations

Singularity free algorithm for molecular dynamics simulation of rigid polyatomics

1977 • 488 citations

Solvent effect on the anomeric equilibrium in D-glucose: a free energy simulation analysis

1991 • 138 citations

A priori pKa calculations and the hydration of organic anions

1989 • 130 citations

Molecular dynamics studies of calixspherand complexes with alkali metal cations: calculation of the absolute and relative free energies of binding of cations to a calixspherand

1992 • 73 citations

Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared‐memory computers

1991 • 72 citations

The calculated free energy effects of 5‐methyl cytosine on the B to Z transition in DNA

1990 • 35 citations

Theoretical approach to drug design. 2. Relative thermodynamics of inhibitor binding by chicken dihydrofolate reductase to ethyl derivatives of trimethoprim substituted at 3'-, 4'-, and 5'-positions

1991 • 24 citations

Application of Free-Energy Decomposition to Determine the Relative Stability of R and S Oligodeoxyribonucleotide Methylphosphonates

1991 • 9 citations