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Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations. / Singh, Rahul; Bhardwaj, Vijay Kumar; Das, Pralay и др.
в: Computers in Biology and Medicine, Том 146, 105572, 07.2022.

Результаты исследований: Вклад в журнал › Статья › Рецензирование

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, Том. 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

Singh R, Bhardwaj VK, Das P, Bhattacherjee D, Zyryanov GV, Purohit R. Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations. Computers in Biology and Medicine. 2022 июль;146:105572. doi: 10.1016/j.compbiomed.2022.105572

Author

Singh, Rahul ; Bhardwaj, Vijay Kumar ; Das, Pralay и др. / Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations. в: Computers in Biology and Medicine. 2022 ; Том 146.

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 -

ID: 30208707