#### Filter Results:

#### Publication Year

1997

2016

#### Publication Type

#### Co-author

#### Publication Venue

#### Key Phrases

Learn More

A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of electronegativity equalization according to which: (a) the electronegativity of an atomic site is dependent on the atom's… (More)

Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent contributions to electrostatic energies due to a systematic sorting of charges in radial shells. This sorting of… (More)

Molecular dynamics simulations are used to calculate the free energy of methane association in water, using the polarizable fluctuating charge model that treats the charges on atomic sites as dynamical variables. Compared with previous studies using nonpolarizable potentials, the inclusion of polarizability leads only to small differences in the methane… (More)

We explore and discuss several important issues concerning the derivation of many-body force fields from ab initio quantum chemical data. In particular, we seek a general methodology for constructing ab initio force fields that are ''chemically accurate'' and are computationally efficient for large-scale molecular dynamics simulations. We investigate two… (More)

A new method for performing molecular dynamics simulations with fluctuating charge polarizable potentials is introduced. In fluctuating charge models, polarizability is treated by allowing the partial charges to be variables, with values that are coupled to charges on the same molecule as well as those on other molecules. The charges can be efficiently… (More)

- Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcı́a, Shekhar Garde, Bruce J. Berne, Steven W. Rick
- 1998

Calculation of single-ion free energies of solvation 1 requires careful treatment of electrostatic interactions. In computer simulations of ion solvation, only a finite number of solvent molecules are considered. To mimic an infinite system, periodic boundary conditions are generally employed. Ewald summation provides a consistent means to calculate… (More)

The transfer of small amounts of charge between neighboring particles can be a significant part of interactions among particles. A model is developed for treating charge transfer (CT) combined with the Drude model for polarizability to create an efficient model for liquid water which includes both CT and polarizability. The model is shown to be accurate for… (More)

- ‹
- 1
- ›