Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7

Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force f...

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Detalles Bibliográficos
Autores principales: Sulimov, A. V., Kutov, D. C., Katkova, E. V., Sulimov, V. B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2017
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5278191/
https://www.ncbi.nlm.nih.gov/pubmed/28191015
http://dx.doi.org/10.1155/2017/7167691

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5278191/
https://www.ncbi.nlm.nih.gov/pubmed/28191015
http://dx.doi.org/10.1155/2017/7167691

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