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Conformational Contribution to Thermodynamics of Binding in Protein-Peptide Complexes through Microscopic Simulation

We extract the thermodynamics of conformational changes in biomacromolecular complexes from the distributions of the dihedral angles of the macromolecules. These distributions are obtained from the equilibrium configurations generated via all-atom molecular dynamics simulations. The conformational t...

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Detalhes bibliográficos
Main Authors: Das, Amit, Chakrabarti, J., Ghosh, Mahua
Formato: Artigo
Idioma:Inglês
Publicado em: The Biophysical Society 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3602779/
https://ncbi.nlm.nih.gov/pubmed/23528087
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2012.12.058
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