Towards good correlation between fragment molecular orbital interaction energies and experimental IC(50) for ligand binding: A case study of p38 MAP kinase

We describe several procedures for the preprocessing of fragment molecular orbital (FMO) calculations on p38 mitogen-activated protein (MAP) kinase and discuss the influence of the procedures on the protein–ligand interaction energies represented by inter-fragment interaction energies (IFIEs). The c...

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Detalles Bibliográficos
Autores principales: Sheng, Yinglei, Watanabe, Hirofumi, Maruyama, Keiya, Watanabe, Chiduru, Okiyama, Yoshio, Honma, Teruki, Fukuzawa, Kaori, Tanaka, Shigenori
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2018
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6226568/
https://www.ncbi.nlm.nih.gov/pubmed/30450166
http://dx.doi.org/10.1016/j.csbj.2018.10.003

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