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Theoretical and Computational Chemistry

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Collective Coordinates and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations

Shannon McElhenney, Jin Yu

Version 1 posted 21 November 2024

133

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Biological and Medicinal Chemistry

Working Paper

Can Arginine inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

Kryštof Březina, Elise Duboué-Dijon, Vladimír Palivec, Jiří Jiráček, Tomáš Křížek, Cristina M. Viola, Timothy R. Ganderton, Andrzej M. Brzozowski, Pavel Jungwirth

Version 1 posted 11 July 2018

461

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Biological and Medicinal Chemistry

Working Paper

A Comprehensive SARS-CoV-2 Genomic Analysis Identifies Potential Targets for Drug Repurposing

Nithishwer Mouroug Anand, Devang Haresh Liya, Arpit Kumar Pradhan, Nitish Tayal, Abhinav Bansal, Sainitin Donakonda, Ashwin Kumar Jainarayanan

Version 1 posted 05 June 2020

723

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1

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Theoretical and Computational Chemistry

Working Paper

Computational Studies Towards Identification of Lead Herbal Compounds of Medicinal Importance for Development of Nutraceutical Against COVID-19

Amit Kumar Srivastav, Sanjeev Kumar Gupta, Umesh Kumar

Version 1 posted 01 July 2020

997

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4

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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

1,109

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2

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Biological and Medicinal Chemistry

Working Paper

Structure-Based Virtual Screening and Molecular Dynamics of Phytochemicals Derived from Saudi Medicinal Plants to Identify Potential COVID-19 Therapeutics

MUBARAK ALAMRI, Ali Altharawi, Alhumaidi B. Alabbas, Manal A. Alossaimi, Safar M. Alqahtani

Version 1 posted 21 May 2020

1,415

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Biological and Medicinal Chemistry

Working Paper

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa, Mohammed Mustapha Mohammed

Version 1 posted 25 June 2020

522

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Biological and Medicinal Chemistry

Working Paper

Identification of Potent Inhibitors of ATP Synthase Subunit C (AtpE) from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa

Version 1 posted 17 June 2020

420

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Biological and Medicinal Chemistry

Working Paper

Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa

Version 1 posted 17 June 2020

566

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Theoretical and Computational Chemistry

Working Paper

Tapping the Unexplored Potential of Marine Fungi and Edible Mushrooms for in Silico Screening of Anti-Viral Bioactive Compounds Against SARS-CoV-2 for Rapid Development of Nutraceuticals

Amit Kumar Srivastav, Jyoti Jaiswal, Umesh Kumar

Version 1 posted 19 November 2020

648

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32 results in md simulation in Keywords: md simulation

Collective Coordinates and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations

Can Arginine inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

A Comprehensive SARS-CoV-2 Genomic Analysis Identifies Potential Targets for Drug Repurposing

Computational Studies Towards Identification of Lead Herbal Compounds of Medicinal Importance for Development of Nutraceutical Against COVID-19

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

Structure-Based Virtual Screening and Molecular Dynamics of Phytochemicals Derived from Saudi Medicinal Plants to Identify Potential COVID-19 Therapeutics

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

Identification of Potent Inhibitors of ATP Synthase Subunit C (AtpE) from Mycobacterium Tuberculosis Using in Silico Approach

Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

Tapping the Unexplored Potential of Marine Fungi and Edible Mushrooms for in Silico Screening of Anti-Viral Bioactive Compounds Against SARS-CoV-2 for Rapid Development of Nutraceuticals

32 results in Keywords: md simulation