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

Chemical Physics Letters vol. 263  p. 297-304  DOI: 10.1016/S0009-2614(96)01198-0  Published: 1996-12-06 

Darrin M. York [ ] , Tai-Sung Lee [ ] , Weitao Yang

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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.