Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and stan...

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Detalles Bibliográficos
Autores principales: Vosmeer, C. Ruben, Kooi, Derk P., Capoferri, Luigi, Terpstra, Margreet M., Vermeulen, Nico P. E., Geerke, Daan. P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2016
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4710667/
https://www.ncbi.nlm.nih.gov/pubmed/26757914
http://dx.doi.org/10.1007/s00894-015-2883-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4710667/
https://www.ncbi.nlm.nih.gov/pubmed/26757914
http://dx.doi.org/10.1007/s00894-015-2883-y

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