Concepedia

Computationally driven discovery of SARS-CoV-2 M<sup>pro</sup>inhibitors: from design to experimental validation

Léa El Khoury, Zhifeng Jing, Alberto Cuzzolin, Alessandro Deplano, Daniele Loco, Boris Sattarov, Florent Hédin, Sebastian Wendeborn, Chris Ho, Dina El Ahdab,

Chemical Science · 2022 · 42 citations · 73 references

DOIFull text

Open access

Concepts

Abstract

The dominant binding mode of the QUB-00006-Int-07 main protease inhibitor during absolute binding free energy simulations.

References

73

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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A pneumonia outbreak associated with a new coronavirus of probable bat origin

Peng Zhou, Xing‐Lou Yang, Xian-Guang Wang et al. · Nature · 2020 · 23.3K citations · Full text

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A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

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A new coronavirus associated with human respiratory disease in China

Fan Wu, Zhao Su, Bin Yu et al. · Nature · 2020 · 12.9K citations · Full text

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