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): ARTN 22411. ISSN 0021-9606

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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:
Journal Article
Journal or Publication Title:
Journal of Chemical Physics
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/3100/3100
Subjects:
?? coefficientspermeationchloroformwaterdynamics simulationsthermodynamic integrationanalogssolubilityrecognitiongeneral physics and astronomyphysical and theoretical chemistryphysics and astronomy(all) ??
ID Code:
62196
Deposited By:
Deposited On:
26 Feb 2013 16:02
Refereed?:
Yes
Published?:
Published
Last Modified:
16 Jul 2024 09:17