Enhanced and effective conformational sampling of protein molecular systems for their free energy landscapes

Protein folding and protein–ligand docking have long persisted as important subjects in biophysics. Using multicanonical molecular dynamics (McMD) simulations with realistic expressions, i.e., all-atom protein models and an explicit solvent, free-energy landscapes have been computed for several syst...

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Hlavní autoři: Higo, Junichi, Ikebe, Jinzen, Kamiya, Narutoshi, Nakamura, Haruki
Médium: Artigo
Jazyk:Inglês
Vydáno: Springer-Verlag 2012
Témata:
Review
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3271212/
https://ncbi.nlm.nih.gov/pubmed/22347892
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s12551-011-0063-6
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