A strategy for reducing gross errors in the generalized Born models of implicit solvation.

ABSTRACT: The "canonical" generalized Born (GB) formula [C. Still, A. Tempczyk, R. C. Hawley, and T. Hendrickson, J. Am. Chem. Soc. 112, 6127 (1990)] is known to provide accurate estimates for total electrostatic solvation energies ΔG(el) of biomolecules if the corresponding effective Born radii are accurate. Here we show that even if the effective Born radii are perfectly accurate, the canonical formula still exhibits significant number of gross errors (errors larger than 2k(B)T relative to numerical Poisson equation reference) in pairwise interactions between individual atomic charges. Analysis of exact analytical solutions of the Poisson equation (PE) for several idealized nonspherical geometries reveals two distinct spatial modes of the PE solution; these modes are also found in realistic biomol

SUBMITTER: Onufriev AV 

PROVIDER: S-EPMC3100913 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature