Free energies of solvation with quantum mechanical interaction energies from classical mechanical simulations

A free energy perturbation technique is described in which configurations from a classical simulation (molecular dynamics or Monte Carlo) with empirical solute–solvent interactions are used to calculate free energies with quantum mechanically derived solute–solvent interactions. This approach is muc...

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Veröffentlicht in:The Journal of chemical physics 1999-01, Vol.110 (3), p.1329-1337
Hauptverfasser: Wood, Robert H., Yezdimer, Eric M., Sakane, Shinichi, Barriocanal, Jose A., Doren, Douglas J.
Format: Artikel
Sprache:eng
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