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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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書目詳細資料
發表在:Front Mol Biosci
Main Authors: Souza, Paulo C. T., Limongelli, Vittorio, Wu, Sangwook, Marrink, Siewert J., Monticelli, Luca
格式: Artigo
語言:Inglês
出版: Frontiers Media S.A. 2021
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在線閱讀: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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