Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies

[Image: see text] Estimating the correct binding modes of ligands in protein–ligand complexes is crucial not only in the drug discovery process but also for elucidating potential toxicity mechanisms. In the current paper, we propose a computational modeling workflow using the combination of docking,...

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Detalles Bibliográficos
Autores principales: Fratev, Filip, Steinbrecher, Thomas, Jónsdóttir, Svava Ósk
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641415/
https://www.ncbi.nlm.nih.gov/pubmed/31458661
http://dx.doi.org/10.1021/acsomega.8b00123

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641415/
https://www.ncbi.nlm.nih.gov/pubmed/31458661
http://dx.doi.org/10.1021/acsomega.8b00123

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