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Journal of Chemical Theory and Computation|November 11, 2017
Alchemical Free Energy Calculations for Nucleotide Mutations in Protein-DNA ComplexesVytautas Gapsys, Bert L de GrootElife|June 21, 2019
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'Vytautas Gapsys, Bert L de GrootBiophysical Journal|January 22, 2013
Optimal superpositioning of flexible molecule ensemblesVytautas Gapsys, Bert L de GrootJournal of Chemical Information and Modeling|February 10, 2017
pmx Webserver: A User Friendly Interface for AlchemistryVytautas Gapsys, Bert L de GrootElife|August 20, 2020
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box sizeVytautas Gapsys, Bert L de GrootJournal of Chemical Theory and Computation|November 22, 2015
New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy CalculationsVytautas Gapsys, Daniel Seeliger, Bert L de GrootJournal of Computer-Aided Molecular Design|October 24, 2013
Computational analysis of local membrane propertiesVytautas Gapsys, Bert L de Groot, Rodolfo BrionesThe Journal of Physical Chemistry Letters|March 24, 2021
One Plus One Makes Three: Triangular Coupling of Correlated Amino Acid MutationsMartin Werner, Vytautas Gapsys, Bert L de GrootJournal of Chemical Information and Modeling|October 30, 2025
Evaluation of the ABCG2 Charge Model in Protein-Ligand Binding Free-Energy CalculationsSudarshan Behera, Vytautas Gapsys, Bert L de GrootACS Central Science|January 17, 2019
Accurate Estimation of Ligand Binding Affinity Changes upon Protein MutationMatteo Aldeghi, Vytautas Gapsys, Bert L de GrootPageof 21