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Biological and Medicinal Chemistry

Working Paper

Possibility of HIV-1 Protease Inhibitors-Clinical Trial Drugs as Repurposed Drugs for SARSCoV-2 Main Protease: A Molecular Docking, Molecular Dynamics and Binding Free Energy Simulation Study

Ancy Iruthayaraj, Sivanandam Magudeeswaran, Kumaradhas Poomani

Version 1 posted 28 April 2020

704

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Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,037

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Theoretical and Computational Chemistry

Working Paper

An Approach to Alchemical Binding Free-Energy Calculations Using Coupled Topologies

David Huggins

Version 1 posted 15 October 2018

893

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1

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Theoretical and Computational Chemistry

Working Paper

Computational Estimation of Potential Inhibitors from the Known Drugs against the Main Protease of SARS-CoV-2

Nguyen Minh Tam, Pham Minh Quan, Nguyen Xuan Ha, Pham Cam Nam, Huong Thi Thu Phung

Version 1 posted 25 February 2021

457

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Theoretical and Computational Chemistry

Working Paper

Key Interacting Residues Between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamic Simulation and Density Functional Calculation

Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, Wai-Yim Ching

Version 1 posted 19 May 2021

630

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Theoretical and Computational Chemistry

Working Paper

Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

Qingyi Yang, Woodrow W. Burchett, Gregory S. Steeno, David L. Mobley, Xinjun Hou

Version 2 posted 02 May 2019

948

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Physical Chemistry

Working Paper

Thermodynamics and Kinetics in Antibody Resistance of the 501Y.V2 SARS-CoV-2 Variant

Son Tung Ngo, Trung Hai Nguyen, Duc-Hung Pham, Nguyen Thanh Tung, Pham Cam Nam

Version 4 posted 18 May 2021

828

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1

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Theoretical and Computational Chemistry

Working Paper

Identification of Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

Lovika Mittal, Anita Kumari, Mitul Srivastava, Mrityunjay Singh, Shailendra Asthana

Version 2 posted 10 April 2020

1,969

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5

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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

724

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Theoretical and Computational Chemistry

Working Paper

Broadening the scope of binding free energy calculations using a Separated Topologies approach

Hannah M. Baumann, Eric Dybeck, Christopher Lee McClendon, Frank C. Pickard IV, Vytautas Gapsys, Laura Pérez-Benito, David F. Hahn, Gary Tresadern, Alan M. Mathiowetz, David L. Mobley

Version 1 posted 10 March 2023

943

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2

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Refine Search

39 results in Binding Free Energy in Keywords: Binding Free Energy

Possibility of HIV-1 Protease Inhibitors-Clinical Trial Drugs as Repurposed Drugs for SARSCoV-2 Main Protease: A Molecular Docking, Molecular Dynamics and Binding Free Energy Simulation Study

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

An Approach to Alchemical Binding Free-Energy Calculations Using Coupled Topologies

Computational Estimation of Potential Inhibitors from the Known Drugs against the Main Protease of SARS-CoV-2

Key Interacting Residues Between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamic Simulation and Density Functional Calculation

Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

Thermodynamics and Kinetics in Antibody Resistance of the 501Y.V2 SARS-CoV-2 Variant

Identification of Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

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

Broadening the scope of binding free energy calculations using a Separated Topologies approach

39 results in Keywords: Binding Free Energy