Inclusion of Many-Body Effects in the Additive CHARMM Protein CMAP Potential Results in Enhanced Cooperativity of α-Helix and β-Hairpin Formation

Folding simulations on peptides and proteins using empirical force fields have demonstrated the sensitivity of the results to details of the backbone potential. A recently revised version of the additive CHARMM protein force field, which includes optimization of the backbone CMAP potential to achiev...

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Autori principali: Best, Robert B., Mittal, Jeetain, Feig, Michael, MacKerell, Alexander D.
Natura: Artigo
Lingua:Inglês
Pubblicazione: The Biophysical Society 2012
Soggetti:
Proteins and Nucleic Acids
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3433603/
https://ncbi.nlm.nih.gov/pubmed/23009854
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2012.07.042
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