Free‐energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient sampling

Previous free‐energy calculations have shown that the seemingly simple transformation of the tripeptide KXK to KGK in water holds some unobvious challenges concerning the convergence of the forward and backward thermodynamic integration processes (i.e., hysteresis). In the current study, the central...

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Detalles Bibliográficos
Autores principales: Graf, Michael M. H., Maurer, Manuela, Oostenbrink, Chris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2016
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5082540/
https://www.ncbi.nlm.nih.gov/pubmed/27634475
http://dx.doi.org/10.1002/jcc.24488

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5082540/
https://www.ncbi.nlm.nih.gov/pubmed/27634475
http://dx.doi.org/10.1002/jcc.24488

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