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The Journal of Physical Chemistry. B|March 7, 2025
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor BindingSukrit Singh, Vytautas Gapsys, Matteo Aldeghi, et al.Journal of Computer-Aided Molecular Design|January 28, 2020
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculationsAndrea Rizzi, Travis Jensen, David R Slochower, et al.Biophysical Journal|July 21, 2010
Scrutinizing molecular mechanics force fields on the submicrosecond timescale with NMR dataOliver F Lange, David van der Spoel, Bert L de GrootJournal of Chemical Theory and Computation|February 22, 2021
ATP-Magnesium Coordination: Protein Structure-Based Force Field Evaluation and CorrectionsFloris P Buelens, Hadas Leonov, Bert L de Groot, et al.Proceedings of the National Academy of Sciences of the United States of America|May 20, 2025
Effective polarization in potassium channel simulations: Ion conductance, occupancy, voltage response, and selectivityChenggong Hui, Reinier de Vries, Wojciech Kopec, et al.Journal of Chemical Theory and Computation|November 19, 2015
Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net ChargeJochen S Hub, Bert L de Groot, Helmut Grubmüller, et al.Biophysical Journal|May 23, 2002
Water permeation through gramicidin A: desformylation and the double helix: a molecular dynamics studyBert L de Groot, D Peter Tieleman, Peter Pohl, et al.Channels (Austin, Tex.)|December 23, 2025
One pocket to activate them all (?): Efforts on understanding the modulator pocket in K2P channelsEdward Mendez-Otalvaro, Wojciech Kopec, Marcus Schewe, et al.Biophysical Journal|December 16, 2010
Voltage-regulated water flux through aquaporin channels in silicoJochen S Hub, Camilo Aponte-Santamaría, Helmut Grubmüller, et al.The Journal of Biological Chemistry|July 20, 2002
Structure and flexibility of Streptococcus agalactiae hyaluronate lyase complex with its substrate. Insights into the mechanism of processive degradation of hyaluronanLuciane V Mello, Bert L De Groot, Songlin Li, et al.Pageof 21