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Biophysical 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 GrootChemical Science|April 30, 2025
Identification of allosteric sites and ligand-induced modulation in the dopamine receptor through large-scale alchemical mutation scanLisa Schmidt, Bert L de GrootBiophysical Journal|February 3, 2009
Determinants of water permeability through nanoscopic hydrophilic channelsGuillem Portella, Bert L de GrootJournal of Computational Chemistry|October 24, 2008
tCONCOORD-GUI: visually supported conformational sampling of bioactive moleculesDaniel Seeliger, 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 GrootThe Journal of Biological Chemistry|February 22, 2023
Molecular dynamics simulations reveal the importance of amyloid-beta oligomer β-sheet edge conformations in membrane permeabilizationDirk Matthes, Bert L de GrootJournal of Chemical Theory and Computation|June 15, 2026
Enhancing Relative Binding Free Energy Calculation with Grand Canonical Monte Carlo, Water-swap Monte Carlo, Terminal-flip Monte Carlo and Replica Exchange Solute TemperingChenggong Hui, Bert L de GrootThe Journal of Physical Chemistry Letters|December 5, 2015
Structural Properties of Protein-Detergent Complexes from SAXS and MD SimulationsPo-Chia Chen, Jochen S HubBiological Chemistry|May 30, 2023
Molecular simulations of DEAH-box helicases reveal control of domain flexibility by ligands: RNA, ATP, ADP, and G-patch proteinsRobert A Becker, Jochen S HubPageof 28