Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations › Research Explorer

Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations

Research output: Contribution to journal › Article › peer-review

DOI

https://doi.org/10.1016/j.compbiomed.2022.105572
Final published version

Rahul Singh
Vijay Kumar Bhardwaj
Pralay Das
Dhananjay Bhattacherjee
Grigory V. Zyryanov
Rituraj Purohit

Original language	English
Article number	105572
Journal	Computers in Biology and Medicine
Volume	146
DOIs	https://doi.org/10.1016/j.compbiomed.2022.105572
Publication status	Published - Jul 2022

ASJC Scopus subject areas

Computer Science Applications
Health Informatics

Research areas

1,2,3-Triazole, Free energy landscape, MD simulation, MM-PBSA, Umbrella sampling simulation

WoS ResearchAreas Categories

Biology
Computer Science, Interdisciplinary Applications
Engineering, Biomedical
Mathematical & Computational Biology

ID: 30208707