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6 results in Authors: Bert L. de Groot

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah Magdalena Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

Version 2 posted 27 September 2021

1,317

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Theoretical and Computational Chemistry

Working Paper

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

Hannah Baumann, Vytautas Gapsys, Bert L. de Groot, David Mobley

Version 2 posted 13 April 2021

1,118

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Theoretical and Computational Chemistry

Working Paper

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Yuriy Khalak, Gary Tresadern, David F. Hahn, Bert L. de Groot, Vytautas Gapsys

Version 1 posted 13 July 2022

492

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Theoretical and Computational Chemistry

Working Paper

Resolving coupled pH titrations using alchemical free energy calculations

Carter J. Wilson, Bert L. de Groot, Vytautas Gapsys

Version 3 posted 07 November 2023

431

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Theoretical and Computational Chemistry

Working Paper

Current state of open source force fields in protein-ligand binding affinity predictions

David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary J. Tresadern

Version 1 posted 29 August 2023

1,566

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Theoretical and Computational Chemistry

Working Paper

Accurately predicting protein pKa values using non-equilibrium alchemy

Carter J. Wilson, Mikko Karttunen, Bert L. de Groot, Vytautas Gapsys

Version 2 posted 29 June 2023

488

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6 results in Bert L. de Groot in Authors: Bert L. de Groot

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Resolving coupled pH titrations using alchemical free energy calculations

Current state of open source force fields in protein-ligand binding affinity predictions

Accurately predicting protein pKa values using non-equilibrium alchemy

6 results in Authors: Bert L. de Groot