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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Vydáno v:Front Mol Biosci
Hlavní autoři: Souza, Paulo C. T., Limongelli, Vittorio, Wu, Sangwook, Marrink, Siewert J., Monticelli, Luca
Médium: Artigo
Jazyk:Inglês
Vydáno: Frontiers Media S.A. 2021
Témata:
Molecular Biosciences
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC8039319/
https://ncbi.nlm.nih.gov/pubmed/33855050
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2021.657222
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