A new method for carrying out free energy perturbation calculations: Dynamically modified windows

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

Data Reduction and Error Analysis for the Physical Sciences

1969 • 13,865 citations

Computer Simulation Using Particles

1988 • 5,374 citations

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

Water: A Comprehensive Treatise

1979 • 4,040 citations

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

1986 • 3,388 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

Solvation thermodynamics of nonionic solutes

1984 • 958 citations

Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications

1989 • 439 citations

Free Energy Calculations by Computer Simulation

1987 • 406 citations

Free Energy Simulations^a

1986 • 346 citations

Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water

1986 • 287 citations

Thermodynamics of cavity formation in water. A molecular dynamics study

1982 • 247 citations

Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

1986 • 246 citations

Theoretical studies of medium effects on conformational equilibria

1983 • 221 citations

An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of methanol .fwdarw. ethane, oxonium .fwdarw. ammonium, glycine .fwdarw. alanine, and alanine .fwdarw. phenylalanine in aqueous solution and to H3O+(H2O)3 .fwdarw. NH4+(H2O)3 in the gas phase

1987 • 213 citations

Influence of hamiltonian parameterization on convergence of kirkwood free energy calculations

1986 • 58 citations