Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value

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

1984 • 4,553 citations

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

1986 • 3,388 citations

High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

1954 • 2,894 citations

Dynamics of Proteins and Nucleic Acids

1988 • 1,274 citations

Dynamics of Proteins and Nucleic Acids

1987 • 1,222 citations

<scp>AMBER</scp>: Assisted model building with energy refinement. A general program for modeling molecules and their interactions

1981 • 1,120 citations

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

1989 • 1,052 citations

Advances in Chemical Physics

1988 • 496 citations

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

1988 • 493 citations

Free Energy Calculations by Computer Simulation

1987 • 406 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

Free energy calculations on protein stability: Thr-157 .fwdarw. Val-157 mutation of T4 lysozyme

1989 • 108 citations

Treatment of rotational isomers in free energy calculations. II. Molecular dynamics simulation study of 18-crown-6 in aqueous solution as an example of systems with large numbers of rotational isomeric states

1989 • 98 citations

Treatment of rotational isomers in free energy evaluations. Analysis of the evaluation of free energy differences by molecular dynamics simulations of systems with rotational isomeric states

1989 • 72 citations

A Comment on Hamiltonian Parameterization in Kirkwood Free Energy Calculations

1986 • 10 citations

Molecular Dynamics Simulations of some Small Organic Molecules

1989 • 5 citations