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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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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

874

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Theoretical and Computational Chemistry

Working Paper

Binding Sites of Bicarbonate in PEP Carboxylase

Nicolas Chéron

Version 1 posted 17 October 2023

211

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Physical Chemistry

Working Paper

The SAMPL9 Host-Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy

Martin Amezcua, Jeffry Setiadi, David L. Mobley

Version 1 posted 02 November 2023

334

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Membrane Permeation of Psychedelic Compounds

Vito Federico Palmisano, Claudio Agnorelli, Andrea Fagiolini, David Erritzoe, David Nutt, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 31 October 2023

276

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Theoretical and Computational Chemistry

Working Paper

Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET

Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni

Version 1 posted 10 October 2022

153

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Theoretical and Computational Chemistry

Working Paper

Tuning Potential Functions to Host–Guest Binding Data

Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, Michael K. Gilson

Version 2 posted 14 December 2023

492

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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

Citations

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

Citations

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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Refine Search

39 results in binding free energy in Keywords: binding free energy

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

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

Binding Sites of Bicarbonate in PEP Carboxylase

The SAMPL9 Host-Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy

Membrane Permeation of Psychedelic Compounds

Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET

Tuning Potential Functions to Host–Guest Binding Data

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

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

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

39 results in Keywords: binding free energy