An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

Nwat-MMGBSA is a variant of MM-PB/GBSA based on the inclusion of a number of explicit water molecules that are the closest to the ligand in each frame of a molecular dynamics trajectory. This method demonstrated improved correlations between calculated and experimental binding energies in both prote...

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Detalles Bibliográficos
Autores principales: Maffucci, Irene, Hu, Xiao, Fumagalli, Valentina, Contini, Alessandro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5844977/
https://www.ncbi.nlm.nih.gov/pubmed/29556494
http://dx.doi.org/10.3389/fchem.2018.00043

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5844977/
https://www.ncbi.nlm.nih.gov/pubmed/29556494
http://dx.doi.org/10.3389/fchem.2018.00043

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