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Partial atomic charges and their impact on the free energy of solvation |
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| Authors: | Joakim P M Jämbeck Francesca Mocci Alexander P Lyubartsev Aatto Laaksonen |
| Institution: | 1. Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, SE‐10691, Sweden;2. Department of Chemical and Geological Sciences, University of Cagliari, Italy |
| Abstract: | |
| Keywords: | molecular dynamics free energy computational drug design expanded ensemble atomic charges |