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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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Publicado en:J Chem Theory Comput
Autores principales: Kraml, Johannes, Kamenik, Anna S., Waibl, Franz, Schauperl, Michael, Liedl, Klaus R.
Formato: Artigo
Lenguaje:Inglês
Publicado: American Chemical Society 2019
Acceso en línea: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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