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Proteins|May 19, 2007
Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlapsDaniel Seeliger, 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 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 GrootJournal of Medicinal Chemistry|December 27, 2021
Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IXβ Reductase B as a Novel Thrombocytopenia Therapeutic TargetMyeongkyu Kim, Jung-Hye Ha, Joonhyeok Choi, et al.Nature Communications|May 3, 2020
Lipid-protein interactions modulate the conformational equilibrium of a potassium channelRuo-Xu Gu, Bert L de GrootBiophysical Journal|March 27, 2007
Molecular dynamics simulations using temperature-enhanced essential dynamics replica exchangeMarcus B Kubitzki, Bert L de GrootPlos Computational Biology|September 27, 2013
Collective dynamics underlying allosteric transitions in hemoglobinMartin D Vesper, Bert L de GrootPageof 21