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6 results in Authors: David Huggins

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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Citations

Theoretical and Computational Chemistry

Working Paper

Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

Alexander Wade, David Huggins

Version 1 posted 09 July 2019

491

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Theoretical and Computational Chemistry

Working Paper

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

David Huggins

Version 1 posted 31 January 2022

945

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Theoretical and Computational Chemistry

Working Paper

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang

Version 3 posted 21 December 2022

4,101

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Citations

Biological and Medicinal Chemistry

Working Paper

Structural Analysis of Experimental Drugs Binding to the COVID-19 Target TMPRSS2

David Huggins

Version 1 posted 18 May 2020

1,029

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Theoretical and Computational Chemistry

Working Paper

BAT2: An open-source tool for flexible, automated and low cost absolute binding free energy calculations

Germano Heinzelmann, David Huggins, Michael Gilson

Version 2 posted 22 February 2024

933

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6 results in David Huggins in Authors: David Huggins

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

Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

Structural Analysis of Experimental Drugs Binding to the COVID-19 Target TMPRSS2

BAT2: An open-source tool for flexible, automated and low cost absolute binding free energy calculations

6 results in Authors: David Huggins