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Plos Computational Biology|May 10, 2013
Probing the energy landscape of activation gating of the bacterial potassium channel KcsATobias Linder, Bert L de Groot, Anna Stary-WeinzingerNature Communications|November 28, 2019
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter couplingWojciech Kopec, Brad S Rothberg, Bert L de GrootBiophysical Journal|August 20, 2024
Effect of two activators on the gating of a K2P channelEdward Mendez-Otalvaro, Wojciech Kopec, Bert L de GrootFrontiers in Physiology|March 18, 2017
Localization and Ordering of Lipids Around Aquaporin-0: Protein and Lipid Mobility EffectsRodolfo Briones, Camilo Aponte-Santamaría, Bert L de GrootJournal of Chemical Theory and Computation|April 2, 2025
Improving pKa Predictions with Reparameterized Force Fields and Free Energy CalculationsCarter J Wilson, Vytautas Gapsys, Bert L de GrootJournal of Computational Chemistry|March 12, 2024
Resolving coupled pH titrations using alchemical free energy calculationsCarter J Wilson, Bert L de Groot, Vytautas GapsysPhysical Chemistry Chemical Physics : PCCP|October 6, 2021
Propensity, free energy contributions and conformation of primary n-alcohols at a water surfaceVictor Ekholm, Carl Caleman, Jochen S Hub, et al.The Journal of Physical Chemistry. B|September 14, 2020
Cooperative Effects of an Antifungal Moiety and DMSO on Pore Formation over Lipid Membranes Revealed by Free Energy CalculationsGari Kasparyan, Chetan Poojari, Tomasz Róg, et al.Biophysical Journal|November 29, 2025
How protein hydration depends on amino acid composition, peptide conformation, and force fieldsJohanna-Barbara Linse, Tobias M Fischbach, Jochen S HubPhysical Chemistry Chemical Physics : PCCP|June 8, 2012
Organic molecules on the surface of water droplets--an energetic perspectiveJochen S Hub, Carl Caleman, David van der SpoelPageof 28