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Solvation Thermodynamic Mapping of Molecular Surfaces in AmberTools: GIST
The expulsion of water from surfaces upon molecular recognition and non-specific association makes a major contribution to the free energy changes of these processes. In order to facilitate the characterization of water structure and thermodynamics on surfaces, we have incorporated Grid Inhomogeneou...
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| Publicado no: | J Comput Chem |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5052087/ https://ncbi.nlm.nih.gov/pubmed/27317094 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24417 |
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