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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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| Publié dans: | Biopolymers |
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| Auteurs principaux: | , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2016
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| Sujets: | |
| Accès en ligne: | 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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