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 …

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 …

An overview is provided on the development and status of potential energy functions that
are used in atomic-level statistical mechanics and molecular dynamics simulations of water …

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 …

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 …

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 …

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 …

Optimized intermolecular potential functions have been determined for hydrocarbons through
Monte Carlo simulations of 15 liquids: methane, ethane, propane,«-butane, isobutane,«-…

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 …

An all-atom model for benzene is reported and tested largely in Monte Carlo simulations of
pure liquid benzene, benzene in dilute aqueous solution, and the benzene dimer in water …