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Trypsin-Ligand binding affinities calculated using an effective interaction entropy method under polarized force field

Molecular dynamics (MD) simulation in the explicit water is performed to study the interaction mechanism of trypsin-ligand binding under the AMBER force field and polarized protein-specific charge (PPC) force field combined the new developed highly efficient interaction entropy (IE) method for calcu...

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Detalles Bibliográficos
Autores principales:	Cong, Yalong, Li, Mengxin, Feng, Guoqiang, Li, Yuchen, Wang, Xianwei, Duan, Lili.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5735144/ https://www.ncbi.nlm.nih.gov/pubmed/29255159 http://dx.doi.org/10.1038/s41598-017-17868-z

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