Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations

Molecular docking is central to rational drug design. Current docking techniques suffer, however, from limitations in protein flexibility and solvation models and by the use of simplified scoring functions. All-atom molecular dynamics simulations, on the other hand, feature a realistic representatio...

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Detalles Bibliográficos
Autores principales: Souza, Paulo C. T., Limongelli, Vittorio, Wu, Sangwook, Marrink, Siewert J., Monticelli, Luca
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8039319/
https://www.ncbi.nlm.nih.gov/pubmed/33855050
http://dx.doi.org/10.3389/fmolb.2021.657222

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8039319/
https://www.ncbi.nlm.nih.gov/pubmed/33855050
http://dx.doi.org/10.3389/fmolb.2021.657222

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