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Simulation method for calculating the entropy and free energy of peptides and proteins

A method called complete hypothetical scanning Monte Carlo has been introduced for calculating the absolute entropy, S, and free energy, F, of fluids. Here, the method is extended to peptide chains in vacuum. Thus, S is calculated from a given sample by reconstructing each conformation step-by-step...

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Bibliografiske detaljer
Main Authors: Cheluvaraja, Srinath, Meirovitch, Hagai
Format: Artigo
Sprog:Inglês
Udgivet: National Academy of Sciences 2004
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC438960/
https://ncbi.nlm.nih.gov/pubmed/15197271
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0308201101
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