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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

615

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Polymer Science

Working Paper

Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study

Micaela Matta, Ruiheng Wu, Bryan D. Paulsen, Anthony Petty, Rajendar Sheelamanthula, Iain McCulloch, George C Schatz, Jonathan Rivnay

Version 2 posted 12 May 2020

850

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Theoretical and Computational Chemistry

Working Paper

Polypharmacology of Some Medicinal Plant Metabolites Against SARS-CoV-2 and Host Targets: Molecular Dynamics Evaluation of NSP9 RNA Binding Protein

Suritra Bandyopadhyay, Omobolanle Abimbola Abiodun, Blessing Chinweotito Ogboo, Adeola Tawakalitu Kola-Mustapha, Emmanuel Ifeanyi Attah, Lawrence Edemhanria, Ankita Kumari, Ravindran Jaganathan, Niyi Samuel Adelakun

Version 1 posted 14 September 2020

874

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Mechanistic Analysis of Light-Driven Overcrowded Alkene-Based Molecular Motors by Multiscale Molecular Simulations

Mudong Feng, Michael K. Gilson

Version 1 posted 30 December 2020

239

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Physical Chemistry

Working Paper

Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

Paul Clabaut, Paul Fleurat-Lessard, Carine Michel, Stephan Steinmann

Version 2 posted 23 April 2020

860

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Theoretical and Computational Chemistry

Working Paper

Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

Rajarshi Roy, Sayan Poddar, Parimal Kar

Version 1 posted 27 July 2020

401

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Biological and Medicinal Chemistry

Working Paper

A Rational Design of a Multi-Epitope Vaccine Against SARS-CoV-2 Which Accounts for the Glycan Shield of the Spike Glycoprotein

William R. Martin, Feixiong Cheng

Version 1 posted 07 August 2020

1,203

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Theoretical and Computational Chemistry

Working Paper

The Potential role of Procyanidin as a Therapeutic Agent against SARS-CoV-2: A Text Mining, Molecular Docking and Molecular Dynamics Simulation Approach

Nikhil Maroli, Balu Bhasuran, Jeyakumar Natarajan, Ponmalai Kolandaivel

Version 2 posted 08 July 2020

603

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Biological and Medicinal Chemistry

Working Paper

A Combination of Ivermectin and Doxycycline Possibly Blocks the Viral Entry and Modulate the Innate Immune Response in COVID-19 Patients

Dharmendra Kumar Maurya

Version 1 posted 09 July 2020

2,799

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9

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Biological and Medicinal Chemistry

Working Paper

Drug Binding Dynamics of the Dimeric SARS-CoV-2 Main Protease, Determined by Molecular Dynamics Simulation

Teruhisa S. KOMATSU, Noriaki Okimoto, Yohei M. KOYAMA, Yoshinori HIRANO, Gentaro MORIMOTO, Yousuke OHNO, Makoto Taiji

Version 2 posted 10 August 2020

1,170

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32 results in Molecular Dynamics Simulation Study in Keywords: Molecular Dynamics Simulation Study

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

Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study

Polypharmacology of Some Medicinal Plant Metabolites Against SARS-CoV-2 and Host Targets: Molecular Dynamics Evaluation of NSP9 RNA Binding Protein

Mechanistic Analysis of Light-Driven Overcrowded Alkene-Based Molecular Motors by Multiscale Molecular Simulations

Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

A Rational Design of a Multi-Epitope Vaccine Against SARS-CoV-2 Which Accounts for the Glycan Shield of the Spike Glycoprotein

The Potential role of Procyanidin as a Therapeutic Agent against SARS-CoV-2: A Text Mining, Molecular Docking and Molecular Dynamics Simulation Approach

A Combination of Ivermectin and Doxycycline Possibly Blocks the Viral Entry and Modulate the Innate Immune Response in COVID-19 Patients

Drug Binding Dynamics of the Dimeric SARS-CoV-2 Main Protease, Determined by Molecular Dynamics Simulation

32 results in Keywords: Molecular Dynamics Simulation Study