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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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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Carl, Nejc, Hodošček, Milan, Vehar, Blaž, Konc, Janez, Brooks, Bernard R., Janežič, Dušanka
Formato: Artigo
Idioma:Inglês
Publicado em: 2012
Assuntos:
Acesso em linha: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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