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Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties

The convergence properties of the absolute single-molecule configurational entropy and the correction terms used to estimate it are investigated using microsecond molecular dynamics simulation of a peptide test system and an improved methodology. The results are compared with previous applications f...

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Detalles Bibliográficos
Autores principales:	Baron, Riccardo, Hünenberger, Philippe H., McCammon, J. Andrew
Formato:	Texto
Lenguaje:	English
Publicado:	American Chemical Society 2009
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2790395/ https://www.ncbi.nlm.nih.gov/pubmed/20011626 http://dx.doi.org/10.1021/ct900373z

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