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Theoretical and Computational Chemistry

Working Paper

A Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV2 Mpro

Son Tung Ngo, Nguyen Minh Tam, Pham Minh Quan, Trung Hai Nguyen

Version 2 posted 28 December 2020

636

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Biological and Medicinal Chemistry

Working Paper

In Silico Screening of Naturally Occurring Coumarin Derivatives for the Inhibition of the Main Protease of SARS-CoV-2

Sona Lyndem, Sharat Sarmah, Sourav Das, Atanu Singha Roy

Version 1 posted 05 May 2020

1,024

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1

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Theoretical and Computational Chemistry

Working Paper

Drug Repurposing and New Therapeutic Strategies for SARS-CoV-2 Disease Using a Novel Molecular Modeling-AI Hybrid Workflow

Scott Bembenek

Version 2 posted 16 June 2020

925

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Biological and Medicinal Chemistry

Working Paper

Binding of Inhibitors to the Monomeric and Dimeric SARS-CoV-2 Mpro

Nguyen Minh Tam, Pham Cam Nam, Duong Tuan Quang, Nguyen Thanh Tung, Van Vu, Son Tung Ngo

Version 2 posted 09 November 2020

639

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Theoretical and Computational Chemistry

Working Paper

Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease

Abd Al-Aziz A. Abu-Saleh, Ibrahim Awad, Arpita Yadav, Raymond A. Poirier

Version 1 posted 25 June 2020

576

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Biological and Medicinal Chemistry

Working Paper

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

Jiban Jyoti Dash, Priyanka Purohit, Jules Tshishimbi Muya, Biswa Ranjan Meher

Version 1 posted 02 June 2020

773

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1

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Biological and Medicinal Chemistry

Working Paper

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Rimsha Mehmood, Vyshnavi Vennelakanti, Heather Kulik

Version 1 posted 05 July 2021

424

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Biological and Medicinal Chemistry

Working Paper

Inhibition of Protease of Novel Corona Virus by Designed Noscapines: Molecular Docking and ADMET Studies

Vijay Kumar Vishvakarma, Kamlesh Kumari, PRASHANT SINGH

Version 1 posted 17 August 2020

518

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2

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Biological and Medicinal Chemistry

Working Paper

Millet Derived Flavonoids as Potential SARS-CoV-2 Main Protease Inhibitors: A Computational Approach

Abhisek Mishra, Sobha Chandra Rath, Iswar Baitharu, Bhawani Prasad Bag

Version 2 posted 31 July 2020

830

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1

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Theoretical and Computational Chemistry

Working Paper

In-Silico Drug Repurposing for Targeting SARS-CoV-2 Mpro

Shilpa Sharma, Shashank Deep

Version 1 posted 29 April 2020

1,052

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2

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32 results in SARS-CoV-2 Mpro, COVID-19, inhibition, peptidyl-nitro alkenes, Michael acceptor inhibitors, QM/MM, MD in Keywords: SARS-CoV-2 Mpro, COVID-19, inhibition, peptidyl-nitro alkenes, Michael acceptor inhibitors, QM/MM, MD

A Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV2 Mpro

In Silico Screening of Naturally Occurring Coumarin Derivatives for the Inhibition of the Main Protease of SARS-CoV-2

Drug Repurposing and New Therapeutic Strategies for SARS-CoV-2 Disease Using a Novel Molecular Modeling-AI Hybrid Workflow

Binding of Inhibitors to the Monomeric and Dimeric SARS-CoV-2 Mpro

Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Inhibition of Protease of Novel Corona Virus by Designed Noscapines: Molecular Docking and ADMET Studies

Millet Derived Flavonoids as Potential SARS-CoV-2 Main Protease Inhibitors: A Computational Approach

In-Silico Drug Repurposing for Targeting SARS-CoV-2 Mpro

32 results in Keywords: SARS-CoV-2 Mpro, COVID-19, inhibition, peptidyl-nitro alkenes, Michael acceptor inhibitors, QM/MM, MD