How transferable are hydrogen parameters in molecular mechanics calculations?

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

1988 • 4,676 citations

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

1984 • 4,553 citations

Dominant forces in protein folding

1990 • 3,682 citations

Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms

1977 • 3,502 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

Molecular mechanics. The MM3 force field for hydrocarbons. 1

1989 • 2,773 citations

The chemist's companion

1973 • 1,779 citations

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

1990 • 1,480 citations

A scale of directional substituent polarizability parameters from ab initio calculations of polarizability potentials

1986 • 1,272 citations

Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

1974 • 662 citations

OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroform

1991 • 591 citations

Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions

1990 • 360 citations

Cis-trans energy difference for the peptide bond in the gas phase and in aqueous solution

1988 • 213 citations

The MM3 force field for amides, polypeptides and proteins

1991 • 208 citations

Molecular mechanics simulation of protein-ligand interactions: binding of thyroid hormone analogs to prealbumin

1982 • 125 citations

Molecular mechanics studies of enzyme-substrate interactions: the interaction of L- and D-N-acetyltryptophanamide with α-chymotrypsin

1983 • 81 citations

Derivation of fluorine and hydrogen atom parameters using liquid simulations

1992 • 70 citations

An Introduction to Organic Chemistry

1931 • 61 citations

Nonadditive effects of polysubstitution in CH₄ and CH₃: a test of abinitio and semiempirical MO methods

1983 • 20 citations

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

1991 • 9 citations

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