Search

7 results in Authors: Bert L. de Groot

Theoretical and Computational Chemistry

Working Paper

Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization

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

Version 1 posted 18 October 2024

152

Downloads

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

1,853

Downloads

Citations

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

512

Downloads

Theoretical and Computational Chemistry

Working Paper

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

1,426

Downloads

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

528

Downloads

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

530

Downloads

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

1,165

Downloads

Search

Refine Search

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

Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization

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

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Resolving coupled pH titrations using alchemical free energy calculations

Accurately predicting protein pKa values using non-equilibrium alchemy

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

7 results in Authors: Bert L. de Groot