Interpreting solution X-ray scattering data using molecular simulations von Hub, Jochen S

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Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics von Shevchuk, Roman, Hub, Jochen S

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WAXSiS: a web server for the calculation of SAXS/WAXS curves based on explicit-solvent molecular dynamics von Knight, Christopher J, Hub, Jochen S

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Validating Solution Ensembles from Molecular Dynamics Simulation by Wide-Angle X-ray Scattering Data von Chen, Po-chia, Hub, Jochen S.

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Free energies of membrane stalk formation from a lipidomics perspective von Poojari, Chetan S., Scherer, Katharina C., Hub, Jochen S.

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Interpretation of Solution X-Ray Scattering by Explicit-Solvent Molecular Dynamics von Chen, Po-chia, Hub, Jochen S.

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g_whamA Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates von Hub, Jochen S, de Groot, Bert L, van der Spoel, David

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Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects von Awasthi, Neha, Hub, Jochen S

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DNA opening during transcription initiation by RNA polymerase II in atomic detail von Lapierre, Jeremy, Hub, Jochen S.

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Local Partition Coefficients Govern Solute Permeability of Cholesterol-Containing Membranes von Zocher, Florian, van der Spoel, David, Pohl, Peter, Hub, Jochen S.

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Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW von Linse, Johanna-Barbara, Hub, Jochen S.

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Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Die... von Caleman, Carl, van Maaren, Paul J, Hong, Minyan, Hub, Jochen S, Costa, Luciano T, van der Spoel, David

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Mechanism of selectivity in aquaporins and aquaglyceroporins von Hub, Jochen S, de Groot, Bert L

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Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs von Nitschke, Naomi, Atkovska, Kalina, Hub, Jochen S.

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Atomistic simulation of ion solvation in water explains surface preference of halides von Caleman, Carl, Hub, Jochen S, van Maaren, Paul J, van der Spoel, David

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Detection of functional modes in protein dynamics von Hub, Jochen S, de Groot, Bert L

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Partial Least-Squares Functional Mode Analysis: Application to the Membrane Proteins AQP1, Aqy1, and CLC-ec1 von Krivobokova, Tatyana, Briones, Rodolfo, Hub, Jochen S., Munk, Axel, de Groot, Bert L.

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Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin von Brinkmann, Levin U. L., Hub, Jochen S.

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Assigning crystallographic electron densities with free energy calculations-The case of the fluoride channel Fluc von Ariz-Extreme, Igor, Hub, Jochen S

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Hairpin protein partitioning from the ER to lipid droplets involves major structural rearrangements von Dhiman, Ravi, Perera, Rehani S., Poojari, Chetan S., Wiedemann, Haakon T. A., Kappl, Reinhard, Kay, Christopher W. M., Hub, Jochen S., Schrul, Bianca

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