Lancaster EPrints

Robust and accurate method for free-energy calculation of charged molecular systems

Anwar, J and Heyes, DM (2005) Robust and accurate method for free-energy calculation of charged molecular systems. Journal of Chemical Physics, 122 (22). ISSN 0021-9606

Full text not available from this repository.

Abstract

A new approach is presented to eliminate the problem of creation and/or annihilation of atoms in free-energy calculations of charged molecular systems. The method employs a damping potential in the Ewald summation scheme, which is an exact solution of the electrostatics for three-dimensional periodic systems. The proposed method enables entire molecules to be mutated from a noninteracting (ideal) state in an efficient and robust way, thus providing a means by which accurate absolute free energies of structurally complex molecules can be determined. This methodology will enable chemical and phase equilibria to be determined for large molecular species with significant charge distributions, e.g., biomolecules and drugs.

Item Type: Article
Journal or Publication Title: Journal of Chemical Physics
Uncontrolled Keywords: COEFFICIENTS ; PERMEATION ; CHLOROFORM ; WATER ; DYNAMICS SIMULATIONS ; THERMODYNAMIC INTEGRATION ; ANALOGS ; SOLUBILITY ; RECOGNITION
Subjects:
Departments:
ID Code: 62196
Deposited By: ep_importer_pure
Deposited On: 26 Feb 2013 16:02
Refereed?: Yes
Published?: Published
Last Modified: 25 Nov 2017 04:56
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/62196

Actions (login required)

View Item