A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy von Kohnke, Bartosz, Kutzner, Carsten, Grubmüller, Helmut

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Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment von Rauscher, Sarah, Gapsys, Vytautas, Gajda, Michal J, Zweckstetter, Markus, de Groot, Bert L, Grubmüller, Helmut

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Time-Lagged Independent Component Analysis of Random Walks and Protein Dynamics von Schultze, Steffen, Grubmüller, Helmut

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Effects of cryo-EM cooling on structural ensembles von Bock, Lars V., Grubmüller, Helmut

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Tight docking of membranes before fusion represents a metastable state with unique properties von Witkowska, Agata, Heinz, Leonard P., Grubmüller, Helmut, Jahn, Reinhard

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CHARMM36m: an improved force field for folded and intrinsically disordered proteins von Huang, Jing, Rauscher, Sarah, Nawrocki, Grzegorz, Ran, Ting, Feig, Michael, de Groot, Bert L, Grubmüller, Helmut, MacKerell, Alexander D

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Microtubule assembly governed by tubulin allosteric gain in flexibility and lattice induced fit von Igaev, Maxim, Grubmüller, Helmut

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Structural and mechanistic basis for translation inhibition by macrolide and ketolide antibiotics von Beckert, Bertrand, Leroy, Elodie C., Sothiselvam, Shanmugapriya, Bock, Lars V., Svetlov, Maxim S., Graf, Michael, Arenz, Stefan, Abdelshahid, Maha, Seip, Britta, Grubmüller, Helmut, Mankin, Alexander S., Innis, C. Axel, Vázquez-Laslop, Nora, Wilson, Daniel N.

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Heterogeneous and rate-dependent streptavidin–biotin unbinding revealed by high-speed force spectroscopy and atomistic simulations von Rico, Felix, Russek, Andreas, González, Laura, Grubmüller, Helmut, Scheuring, Simon

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More bang for your buck: Improved use of GPU nodes for GROMACS 2018 von Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, Groot, Bert L., Grubmüller, Helmut

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GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design von Kutzner, Carsten, Kniep, Christian, Cherian, Austin, Nordstrom, Ludvig, Grubmüller, Helmut, de Groot, Bert L, Gapsys, Vytautas

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Recognition Dynamics up to Microseconds Revealed from an RDC-Derived Ubiquitin Ensemble in Solution von Lange, Oliver F., Lakomek, Nils-Alexander, Farès, Christophe, Schröder, Gunnar F., Walter, Korvin F. A., Becker, Stefan, Meiler, Jens, Grubmüller, Helmut, Griesinger, Christian, de Groot, Bert L.

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Expansion of the fusion stalk and its implication for biological membrane fusion von Risselada, Herre Jelger, Bubnis, Gregory, Grubmüller, Helmut

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Structure determination from single molecule X-ray scattering with three photons per image von von Ardenne, Benjamin, Mechelke, Martin, Grubmüller, Helmut

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Anatomy and Dynamics of a Supramolecular Membrane Protein Cluster von Sieber, Jochen J, Willig, Katrin I, Kutzner, Carsten, Gerding-Reimers, Claas, Harke, Benjamin, Donnert, Gerald, Rammner, Burkhard, Eggeling, Christian, Hell, Stefan W, Grubmüller, Helmut, Lang, Thorsten

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SESCA: Predicting Circular Dichroism Spectra from Protein Molecular Structures von Nagy, Gabor, Igaev, Maxim, Jones, Nykola C, Hoffmann, Søren V, Grubmüller, Helmut

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Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics von Donnini, Serena, Tegeler, Florian, Groenhof, Gerrit, Grubmüller, Helmut

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AMBER-DYES: Characterization of Charge Fluctuations and Force Field Parameterization of Fluorescent Dyes for Molecular Dynamics Simulations von Graen, Timo, Hoefling, Martin, Grubmüller, Helmut

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How accurate is circular dichroism-based model validation? von Nagy, Gabor, Grubmüller, Helmut

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Choice of fluorophore affects dynamic DNA nanostructures von Jahnke, Kevin, Grubmüller, Helmut, Igaev, Maxim, Göpfrich, Kerstin

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