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Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces
[Image: see text] Solvation and hydrophobicity play a key role in a variety of biological mechanisms. In substrate binding, but also in structure-based drug design, the thermodynamic properties of water molecules surrounding a given protein are of high interest. One of the main algorithms devised in...
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| Udgivet i: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American
Chemical Society
2019
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7032847/ https://ncbi.nlm.nih.gov/pubmed/31589427 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00742 |
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