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...

Descripción completa

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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2790395/
https://www.ncbi.nlm.nih.gov/pubmed/20011626
http://dx.doi.org/10.1021/ct900373z

Ejemplares similares