Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level

Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level

© 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 17 vom: 30. Juni, Seite 1589-600
1. Verfasser: Olsson, Martin A (VerfasserIn)
Weitere Verfasser: Söderhjelm, Pär, Ryde, Ulf
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't QM/MM free-energy perturbation host-guest systems ligand binding non-Boltzmann Bennett acceptance ratio method octa-acid host quantum mechanics semi-empirical methods single-step exponential averaging
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