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

Research output: Contribution to journalJournal article

Published

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Journal publication date8/06/2005
JournalJournal of Chemical Physics
Journal number22
Volume122
Number of pages7
Original languageEnglish

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.