We propose an analytical approach to calculate the effective dielectric function of proteins in aqueous solution. The screening effect is quantified by a measure of enclosure which is based on the distribution of solute atomic volumes around a pair of charges in a macromolecule. For protein conformations that vary significantly in size and shape, a comparison with finite difference Poisson calculations shows that pair interaction energies, their sums and solvation energies are well reproduced. The approach rivals the speed of simple distance dependent dielectric functions and the accuracy of the generalized Born model.
BT - Journal of Computational Chemistry C1 - 0052 DA - 2003 Nov 30 DO - 10.1002/jcc.10317 IS - 15 J2 - J Comput Chem LA - eng M3 - Research Article N2 -We propose an analytical approach to calculate the effective dielectric function of proteins in aqueous solution. The screening effect is quantified by a measure of enclosure which is based on the distribution of solute atomic volumes around a pair of charges in a macromolecule. For protein conformations that vary significantly in size and shape, a comparison with finite difference Poisson calculations shows that pair interaction energies, their sums and solvation energies are well reproduced. The approach rivals the speed of simple distance dependent dielectric functions and the accuracy of the generalized Born model.
PY - 2003 SP - 1936 EP - 1949 T2 - Journal of Computational Chemistry TI - Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution VL - 24 SN - 0192-8651 ER -