TY - JOUR

T1 - Robust and accurate method for free-energy calculation of charged molecular systems

AU - Anwar, J

AU - Heyes, DM

PY - 2005/6/8

Y1 - 2005/6/8

N2 - 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.

AB - 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.

KW - COEFFICIENTS

KW - PERMEATION

KW - CHLOROFORM

KW - WATER

KW - DYNAMICS SIMULATIONS

KW - THERMODYNAMIC INTEGRATION

KW - ANALOGS

KW - SOLUBILITY

KW - RECOGNITION

U2 - 10.1063/1.1924449

DO - 10.1063/1.1924449

M3 - Journal article

VL - 122

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 22

M1 - ARTN 224117

ER -