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 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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