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Correlating protein hot spot surface analysis using ProBiS with simulated free energies of protein-protein interfacial residues
A protocol was developed for the computational determination of the contribution of interfacial amino acid residues to the free energy of protein-protein binding. Thermodynamic integration, based on molecular dynamics simulation in CHARMM, was used to determine the free energy associated with single...
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| Publicat a: | J Chem Inf Model |
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| Autors principals: | , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2012
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4219562/ https://ncbi.nlm.nih.gov/pubmed/23009716 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci3003254 |
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