Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations

Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations

Abstract Treatment of COVID-19 with a soluble version of ACE2 that binds to SARS-CoV-2 virions before they enter host cells is a promising approach, however it needs to be optimized and adapted to emerging viral variants. The computational workflow presented here consists of molecular dynamics simul...

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Bibliographic Details
Main Authors: Katharina Köchl, Tobias Schopper, Vedat Durmaz, Lena Parigger, Amit Singh, Andreas Krassnigg, Marco Cespugli, Wei Wu, Xiaoli Yang, Yanchong Zhang, Welson Wen-Shang Wang, Crystal Selluski, Tiehan Zhao, Xin Zhang, Caihong Bai, Leon Lin, Yuxiang Hu, Zhiwei Xie, Zaihui Zhang, Jun Yan, Kurt Zatloukal, Karl Gruber, Georg Steinkellner, Christian C. Gruber
Format: Article
Language:English
Published: Nature Portfolio 2023-01-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-023-27636-x

Internet

https://doi.org/10.1038/s41598-023-27636-x

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