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

Darrin M. York, Tai-Sung Lee, Weitao Yang
Chem. Phys. Lett. (1996) 263, 297-304
DOI: 10.1016/S0009-2614(96)01198-0

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.


Research Areas: Multiscale Modeling

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