Bert L. de Groot
Orcid: 0000-0003-3570-3534
According to our database1,
Bert L. de Groot
authored at least 23 papers
between 1997 and 2024.
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Bibliography
2024
J. Comput. Chem., June, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions.
J. Chem. Inf. Model., 2024
2022
J. Chem. Inf. Model., 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design.
J. Chem. Inf. Model., 2022
2021
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
J. Comput. Aided Mol. Des., 2021
2020
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
J. Comput. Aided Mol. Des., 2020
2019
J. Comput. Chem., 2019
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.
J. Comput. Aided Mol. Des., 2019
2017
2015
J. Comput. Chem., 2015
pmx: Automated protein structure and topology generation for alchemical perturbations.
J. Comput. Chem., 2015
2013
PLoS Comput. Biol., 2013
Probing the Energy Landscape of Activation Gating of the Bacterial Potassium Channel KcsA.
PLoS Comput. Biol., 2013
J. Comput. Aided Mol. Des., 2013
2012
Ubiquitin Dynamics in Complexes Reveal Molecular Recognition Mechanisms Beyond Induced Fit and Conformational Selection.
PLoS Comput. Biol., 2012
2010
Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations.
PLoS Comput. Biol., 2010
Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation.
PLoS Comput. Biol., 2010
J. Comput. Aided Mol. Des., 2010
2009
J. Comput. Chem., 2009
2007
2006
Proceedings of the Recent Advances in Parallel Virtual Machine and Message Passing Interface, 2006
1997
J. Comput. Chem., 1997