Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules

Journal Article

A method is developed to include solvation effects in linear-scaling semiempirical quantum calculations. Favorable scaling of computational effort for large molecules is achieved using a preconditioned conjugate gradient technique in conjunction with a linear-scaling recursive bisection method for evaluation of electrostatic interactions. The method requires approximately 30% computational overhead relative to gas-phase calculations. Effective atomic radii for biological macromolecules are derived from fitting to experimental and theoretical solvation energies for small molecules homologous to amino-and nucleic acid residues.

Full Text

Duke Authors

Cited Authors

  • York, DM; Lee, TS; Yang, W

Published Date

  • December 6, 1996

Published In

Volume / Issue

  • 263 / 1-2

Start / End Page

  • 297 - 304

International Standard Serial Number (ISSN)

  • 0009-2614

Digital Object Identifier (DOI)

  • 10.1016/S0009-2614(96)01198-0

Citation Source

  • Scopus