A quantum mechanical computational method for modeling electrostatic and solvation effects of protein

An efficient computational approach for modeling protein electrostatic is developed according to static point-charge model distributions based on the linear-scaling EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) quantum mechanical (QM) method. In this a...

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Detalles Bibliográficos
Autores principales: Wang, Xianwei, Li, Yang, Gao, Ya, Yang, Zejin, Lu, Chenhui, Zhu, Tong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5882933/
https://www.ncbi.nlm.nih.gov/pubmed/29615707
http://dx.doi.org/10.1038/s41598-018-23783-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5882933/
https://www.ncbi.nlm.nih.gov/pubmed/29615707
http://dx.doi.org/10.1038/s41598-018-23783-8

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