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Biological and Medicinal Chemistry

Working Paper

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

Carlos A. Ramos-Guzmán, Jose Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 23 July 2021

858

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Biological and Medicinal Chemistry

Working Paper

Effects of Epitranscriptomic RNA Modifications on the Catalytic Activity of SARS-CoV-2 Replication Complex

Alexander Apostle, Yipeng Yin, Komal Chillar, Adikari M. D. N. Eriyagama, Reed Arneson, Emma Burke, Shiyue Fang, Yinan Yuan

Version 2 posted 23 January 2023

434

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Biological and Medicinal Chemistry

Working Paper

Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials Against SARS-CoV-2: Towards Hindering the Virus and Blocking the Human Cellular Receptor

Islam Morad, Ali Khalil, Yousra Abdel-Mottaleb, M. S. A. Abdel-Mottaleb

Version 1 posted 08 February 2022

201

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Theoretical and Computational Chemistry

Working Paper

Large Scale Docking in the Cloud

John Irwin, Benjamin Tingle

Version 1 posted 10 January 2023

596

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1

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Biological and Medicinal Chemistry

Working Paper

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

Version 1 posted 25 August 2022

1,271

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Biological and Medicinal Chemistry

Working Paper

In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease: molecular docking, pharmacokinetics and chemical reactivity

Aristote Matondo, Washington Dendera, Bienfait K. Isamura, Koto-te-Nyiwa Ngbolua, Hilaire V.S. Mambo, Mayaliwa Muzomwe, Virima Mudogo

Version 2 posted 22 April 2022

301

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2

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Theoretical and Computational Chemistry

Working Paper

Computational Study of Paxlovid in Ligand GA

Gordon Chalmers

Version 1 posted 10 February 2022

653

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1

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Theoretical and Computational Chemistry

Working Paper

Prediction and experimental validation of drug candidates that bind specifically to the SARS-CoV-2 receptor-binding domain to prevent entry via Angiotensin-converting enzyme 2 (ACE2)

Soo-Kyung Kim, Sartanee Suebka, Adley Gin, Phuong-Diem Nguyen, Yisha Tang, Judith Su, William Goddard

Version 1 posted 21 December 2022

198

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1

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Biological and Medicinal Chemistry

Working Paper

Spike selection in SARS-CoV-2 variants across different geographical regions reveals unique signature patterns and differential stability with drug interaction

Devang Haresh Liya, Nithishwer Mouroug Anand, Ashwin Kumar Jainarayanan, Mirudula Elanchezhian, Madhumati Seetharaman, Dhanuush Balakannan, Arpit Kumar Pradhan

Version 1 posted 03 March 2022

160

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Theoretical and Computational Chemistry

Working Paper

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

Camryn Carter, Justin Airas, Carol A. Parish

Version 1 posted 07 January 2022

746

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1

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Refine Search

275 results in COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking in Keywords: COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

Effects of Epitranscriptomic RNA Modifications on the Catalytic Activity of SARS-CoV-2 Replication Complex

Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials Against SARS-CoV-2: Towards Hindering the Virus and Blocking the Human Cellular Receptor

Large Scale Docking in the Cloud

Automated relative binding free energy calculations: from SMILES to ΔΔG

In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease: molecular docking, pharmacokinetics and chemical reactivity

Computational Study of Paxlovid in Ligand GA

Prediction and experimental validation of drug candidates that bind specifically to the SARS-CoV-2 receptor-binding domain to prevent entry via Angiotensin-converting enzyme 2 (ACE2)

Spike selection in SARS-CoV-2 variants across different geographical regions reveals unique signature patterns and differential stability with drug interaction

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

275 results in Keywords: COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking