A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site

Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodynamic information from explicit solvent molecular d...

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Detalles Bibliográficos
Autores principales: Nguyen, Crystal, Yamazaki, Takeshi, Kovalenko, Andriy, Case, David A., Gilson, Michael K., Kurtzman, Tom, Luchko, Tyler
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6619770/
https://www.ncbi.nlm.nih.gov/pubmed/31291328
http://dx.doi.org/10.1371/journal.pone.0219473

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6619770/
https://www.ncbi.nlm.nih.gov/pubmed/31291328
http://dx.doi.org/10.1371/journal.pone.0219473

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