Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides

DREIDING: a generic force field for molecular simulations

1990 • 5,956 citations

Optimized intermolecular potential functions for liquid hydrocarbons

1984 • 2,198 citations

Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene

1990 • 1,049 citations

OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem

1999 • 613 citations

Consistent Calculations of pK_a's of Ionizable Residues in Proteins: Semi-microscopic and Microscopic Approaches

1997 • 354 citations

Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

1997 • 335 citations

Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyrrole, Furan, Diazoles, and Oxazoles

1998 • 314 citations

Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model

1994 • 309 citations

Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling Organic Liquids

1996 • 264 citations

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 • 246 citations

Pseudospectral localized Mo/ller–Plesset methods: Theory and calculation of conformational energies

1995 • 157 citations

Electrostatic binding of proteins to membranes. Theoretical predictions and experimental results with charybdotoxin and phospholipid vesicles

1997 • 148 citations

New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two-electron integral corrections

1994 • 134 citations

Monte Carlo Simulations for Proteins: Binding Affinities for Trypsin−Benzamidine Complexes via Free-Energy Perturbations

1997 • 98 citations

Pseudospectral localized generalized Mo/ller–Plesset methods with a generalized valence bond reference wave function: Theory and calculation of conformational energies

1997 • 78 citations

A comprehensive study of the rotational energy profiles of organic systems by ab initio MO theory, forming a basis for peptide torsional parameters

1995 • 72 citations

The Low Dielectric Interior of Proteins is Sufficient To Cause Major Structural Changes in DNA on Association

1996 • 67 citations

Hydrogen Bonding between Amino Acid Backbone and Side Chain Analogues: A High-Level ab Initio Study

1997 • 57 citations

Pseudospectral Hartree–Fock gradient calculations

1991 • 25 citations

Mechanistic study of the electrocyclic ring-opening reaction of thiirane

1991 • 15 citations