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Identifying Binding Hot Spots on Protein Surfaces by Mixed-Solvent MD: HIV-1 Protease as a Test Case

Mixed-solvent molecular dynamics (MixMD) simulations use full protein flexibility and competition between water and small organic probes to achieve accurate hot-spot mapping on protein surfaces. In this study, we improved MixMD using HIV-1 protease as the test case. We used three probe-water solutio...

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Detalhes bibliográficos
Publicado no:Biopolymers
Main Authors: Ung, Peter M.-U., Ghanakota, Phani, Graham, Sarah E., Lexa, Katrina W., Carlson, Heather A.
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4623995/
https://ncbi.nlm.nih.gov/pubmed/26385317
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/bip.22742
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