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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 20
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Research Articles

Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors

Amit Kumawata Prescience Insilico Private Limited, Bangalore, India;b Department of Chemical Engineering, Indian Institute of Technology, Kanpur, IndiaORCID Iconhttps://orcid.org/0000-0001-6802-7398
ORCID Icon,
Sadanandam Namsania Prescience Insilico Private Limited, Bangalore, India
,
Debabrata Pramanikb Department of Chemical Engineering, Indian Institute of Technology, Kanpur, India
,
Sudip Roya Prescience Insilico Private Limited, Bangalore, IndiaCorrespondence[email protected] [email protected]
&
Jayant K. Singha Prescience Insilico Private Limited, Bangalore, India;b Department of Chemical Engineering, Indian Institute of Technology, Kanpur, IndiaCorrespondence[email protected] [email protected]
Pages 9897-9908 | Received 18 Dec 2020, Accepted 24 May 2021, Published online: 22 Jun 2021

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Lokpati Mishra & Tusar Bandyopadhyay. (2023) Unbinding of hACE2 and inhibitors from the receptor binding domain of SARS-CoV-2 spike protein. Journal of Biomolecular Structure and Dynamics 41:8, pages 3245-3264.
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Articles from other publishers (4)

Yoshifumi Fukunishi, Junichi Higo & Kota Kasahara. (2022) Computer simulation of molecular recognition in biomolecular system: from in silico screening to generalized ensembles. Biophysical Reviews 14:6, pages 1423-1447.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Debabrata Pramanik, Aiswarya B. Pawar, Sudip Roy & Jayant Kumar Singh. (2022) Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS ‐CoV ‐2 pathway . Journal of Computational Chemistry 43:18, pages 1237-1250.
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Hung-Teh Kao, Andrew Orry, Michael G. Palfreyman & Barbara Porton. (2022) Synergistic interactions of repurposed drugs that inhibit Nsp1, a major virulence factor for COVID-19. Scientific Reports 12:1.
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