Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field

[Image: see text] The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is...

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Detalles Bibliográficos
Autores principales: Abella, Jayvee R., Cheng, Sara Y., Wang, Qiantao, Yang, Wei, Ren, Pengyu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4089918/
https://www.ncbi.nlm.nih.gov/pubmed/25018674
http://dx.doi.org/10.1021/ct500202q

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4089918/
https://www.ncbi.nlm.nih.gov/pubmed/25018674
http://dx.doi.org/10.1021/ct500202q

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