| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383586 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Monte Carlo simulation using distributed multipoles for molecules and zwitterions. ⺠Better solvation structure when râ8 and râ1 dependent potentials are applied. ⺠Decent agreement between calculated and experimental hydration free energy. ⺠Coarse-grain treatment of aliphatic carbon gives poor results for small molecules.
Related Topics
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Physical and Theoretical Chemistry
Authors
Michael Y. Patuwo, Ryan P.A. Bettens,