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Harvard
Singh, R, Bhardwaj, VK, Das, P
, Bhattacherjee, D, Zyryanov, GV & Purohit, R 2022, '
Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations',
Computers in Biology and Medicine, vol. 146, 105572.
https://doi.org/10.1016/j.compbiomed.2022.105572
APA
Singh, R., Bhardwaj, V. K., Das, P.
, Bhattacherjee, D., Zyryanov, G. V., & Purohit, R. (2022).
Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations.
Computers in Biology and Medicine,
146, [105572].
https://doi.org/10.1016/j.compbiomed.2022.105572
Vancouver
Author
BibTeX
@article{d387b91490e4483e8f10214876fc12a3,
title = "Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations",
keywords = "1,2,3-Triazole, Free energy landscape, MD simulation, MM-PBSA, Umbrella sampling simulation",
author = "Rahul Singh and Bhardwaj, {Vijay Kumar} and Pralay Das and Dhananjay Bhattacherjee and Zyryanov, {Grigory V.} and Rituraj Purohit",
note = "Publisher Copyright: {\textcopyright} 2022 Elsevier Ltd",
year = "2022",
month = jul,
doi = "10.1016/j.compbiomed.2022.105572",
language = "English",
volume = "146",
journal = "Computers in Biology and Medicine",
issn = "0010-4825",
publisher = "Elsevier",
}
RIS
TY - JOUR
T1 - Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations
AU - Singh, Rahul
AU - Bhardwaj, Vijay Kumar
AU - Das, Pralay
AU - Bhattacherjee, Dhananjay
AU - Zyryanov, Grigory V.
AU - Purohit, Rituraj
N1 - Publisher Copyright:
© 2022 Elsevier Ltd
PY - 2022/7
Y1 - 2022/7
KW - 1,2,3-Triazole
KW - Free energy landscape
KW - MD simulation
KW - MM-PBSA
KW - Umbrella sampling simulation
UR - http://www.scopus.com/inward/record.url?scp=85129703595&partnerID=8YFLogxK
UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000804709400004
U2 - 10.1016/j.compbiomed.2022.105572
DO - 10.1016/j.compbiomed.2022.105572
M3 - Article
AN - SCOPUS:85129703595
VL - 146
JO - Computers in Biology and Medicine
JF - Computers in Biology and Medicine
SN - 0010-4825
M1 - 105572
ER -