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Journal of Chemical Theory and Computation|May 31, 2018
Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical CalculationsTomas Bastys, Vytautas Gapsys, Nadezhda T Doncheva, et al.Nature Chemical Biology|August 26, 2020
Structural basis for antibiotic action of the B1 antivitamin 2'-methoxy-thiamineFabian Rabe von Pappenheim, Matteo Aldeghi, Brateen Shome, et al.Biophysical Journal|October 23, 2012
Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channelsGuillem Portella, Tanja Polupanow, Florian Zocher, et al.Journal of Computer-Aided Molecular Design|November 3, 2019
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 datasetEddy Elisée, Vytautas Gapsys, Nawel Mele, et al.Plos One|August 1, 2012
A molecular switch driving inactivation in the cardiac K+ channel HERGDavid A Köpfer, Ulrike Hahn, Iris Ohmert, et al.Journal of Computational Chemistry|February 13, 2025
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC ClusterCarsten Kutzner, Vedran Miletić, Karen Palacio Rodríguez, et al.Function (Oxford, England)|October 31, 2025
From Selective Permeation to Physiology in Potassium ChannelsSun-Joo Lee, Johanna Schillings, Reinier de Vries, et al.Biorxiv : the Preprint Server for Biology|May 7, 2026
Hydrophobic and lipid-mediated gating mechanism revealed by low-conductance MthK mutantsReinier de Vries, Hee-Seop Yoo, Chen Fan, et al.Nature Communications|February 21, 2018
A single NaK channel conformation is not enough for non-selective ion conductionChaowei Shi, Yao He, Kitty Hendriks, et al.Nature|February 11, 2021
Visualization of the mechanosensitive ion channel MscS under membrane tensionYixiao Zhang, Csaba Daday, Ruo-Xu Gu, et al.Pageof 28