Ontology highlight
ABSTRACT:
SUBMITTER: Ye X
PROVIDER: S-EPMC3979486 | biostudies-literature | 2010 Apr
REPOSITORIES: biostudies-literature
Ye Xiang X Wang Jun J Luo Ray R
Journal of chemical theory and computation 20100401 4
A revised density function is developed to define the molecular surface for the numerical Poisson-Boltzmann methods to achieve a better convergence and higher numerical stability. The new density function does not use any predefined functional form but is numerically optimized to reproduce the reaction field energies computed with the solvent excluded surface definition. An exhaustive search in the parameter space is utilized in the optimization using a wide-range training molecules including pr ...[more]