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Entropy–enthalpy transduction caused by conformational shifts can obscure the forces driving protein–ligand binding
Molecular dynamics simulations of unprecedented duration now can provide new insights into biomolecular mechanisms. Analysis of a 1-ms molecular dynamics simulation of the small protein bovine pancreatic trypsin inhibitor reveals that its main conformations have different thermodynamic profiles and...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3523842/ https://ncbi.nlm.nih.gov/pubmed/23150595 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1213180109 |
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