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Comparison of simple potential functions for simulating liquid water
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer:Expand
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while theExpand
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides†
We present results of improving the OPLS-AA force field for peptides by means of refitting the key Fourier torsional coefficients. The fitting technique combines using accurate ab initio data as theExpand
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.
A complete set of intermolecular potential functions has been developed for use in computer simulations of proteins in their native environment. Parameters are reported for 25 peptide residues asExpand
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
The parametrization and validation of the OPLS3 force field for small molecules and proteins are reported. Enhancements with respect to the previous version (OPLS2.1) include the addition of off-atomExpand
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
The ability of simple potential functions to reproduce accurately the density of liquid water from −37 to 100 °C at 1 to 10 000 atm has been further explored. The result is the five-site TIP5P model,Expand
Supramolecular chemistry.
  • W. L. Jorgensen
  • Materials Science, Medicine
  • Proceedings of the National Academy of Sciences…
  • 1 March 1993
Optimized intermolecular potential functions for liquid hydrocarbons
Optimized intermolecular potential functions have been determined for hydrocarbons through Monte Carlo simulations of 15 liquids: methane, ethane, propane, n-butane, isobutane, n-pentane, isopentane,Expand
The Many Roles of Computation in Drug Discovery
An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advancedExpand
Journal of Chemical Information and Modeling