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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Bibliografiska uppgifter
I publikationen:Front Mol Biosci
Huvudupphovsmän: Souza, Paulo C. T., Limongelli, Vittorio, Wu, Sangwook, Marrink, Siewert J., Monticelli, Luca
Materialtyp: Artigo
Språk:Inglês
Publicerad: Frontiers Media S.A. 2021
Ämnen:
Molecular Biosciences
Länkar: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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