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Nature Communications|November 16, 2021
Free energies of membrane stalk formation from a lipidomics perspectiveChetan S Poojari, Katharina C Scherer, Jochen S HubBiophysical Journal|January 23, 2026
Transmembrane domains of fusion proteins promote stalk formation by inducing membrane disorderKatharina C Scherer, Chetan S Poojari, Jochen S HubJournal of Molecular Biology|October 8, 2003
The mechanism of proton exclusion in the aquaporin-1 water channelBert L de Groot, Tomaso Frigato, Volkhard Helms, et al.Current Opinion in Structural Biology|July 19, 2024
Biomolecular simulations at the exascale: From drug design to organelles and beyondVytautas Gapsys, Wojciech Kopec, Dirk Matthes, et al.Journal of Chemical Theory and Computation|December 2, 2018
Interpretation of Interfacial Protein Spectra with Enhanced Molecular Simulation EnsemblesHelmut Lutz, Vance Jaeger, Tobias Weidner, et al.Angewandte Chemie (International Ed. in English)|April 29, 2016
Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation ScanVytautas Gapsys, Servaas Michielssens, Daniel Seeliger, et al.ACS Chemical Neuroscience|September 15, 2017
Resolving the Atomistic Modes of Anle138b Inhibitory Action on Peptide Oligomer FormationDirk Matthes, Vytautas Gapsys, Christian Griesinger, et al.Plos One|May 12, 2011
Mapping the conformational dynamics and pathways of spontaneous steric zipper Peptide oligomerizationDirk Matthes, Vytautas Gapsys, Venita Daebel, et al.Biophysical Journal|August 17, 2011
Computational electrophysiology: the molecular dynamics of ion channel permeation and selectivity in atomistic detailCarsten Kutzner, Helmut Grubmüller, Bert L de Groot, et al.Journal of Computational Chemistry|December 10, 2014
pmx: Automated protein structure and topology generation for alchemical perturbationsVytautas Gapsys, Servaas Michielssens, Daniel Seeliger, et al.Pageof 28