https://doi.org/10.7490/f1000research.1112482.1
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Pickard F, Koenig G and Brooks B. Difficult lessons learned fromQM-NBB & pKa calculations in SAMPL5 [version 1; not peer reviewed]. F1000Research 2016, 5:1582 (slides) (https://doi.org/10.7490/f1000research.1112482.1)
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Difficult lessons learned fromQM-NBB & pKa calculations in SAMPL5

Frank Pickard1, Gerhard Koenig, Bernard Brooks
Author Affiliations
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Published 05 Jul 2016

Difficult lessons learned fromQM-NBB & pKa calculations in SAMPL5

[version 1; not peer reviewed]

Frank Pickard1, Gerhard Koenig, Bernard Brooks
Author Affiliations
1 National Heart, Lung, and Blood Institute, USA, USA
Presented at
2016 Workshop on Free Energy Methods in Drug Design: Targeting Cancer
Abstract
Competing Interests

No competing interests were disclosed

Keywords
free energy, partition coefficient, distribution coefficient, non-Boltzmann Bennett, implicit solvent, SAMPL5, protomer, pKa
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