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Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation
We present molecular dynamics simulations of unliganded human hemoglobin (Hb) A under physiological conditions, starting from the R, R2 …
Jochen S. Hub, Marcus B. Kubitzki, Bert L. de Groot
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Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation
Detection of Functional Modes in Protein Dynamics
Proteins frequently accomplish their biological function by collective atomic motions. Yet the identification of collective motions …
Jochen S. Hub, Bert L. de Groot
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Detection of Functional Modes in Protein Dynamics
g_permute: Permutation-reduced phase space density compaction
Biomolecular processes are governed by free energy changes and thus depend on a fine-tuned interplay between entropy and enthalpy. To …
F. Reinhard, O.F. Lange, Jochen S. Hub, J. Haas, H. Grubmüller
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g_permute: Permutation-reduced phase space density compaction
Not Only Enthalpy: Large Entropy Contribution to Ion Permeation Barriers in Single-File Channels
The effect of channel length on the barrier for potassium ion permeation through single-file channels has been studied by means of …
Guillem Portella, Jochen S. Hub, Martin D. Vesper, Bert L. de Groot
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Not Only Enthalpy: Large Entropy Contribution to Ion Permeation Barriers in Single-File Channels
Mechanism of selectivity in aquaporins and aquaglyceroporins
Aquaporins and aquaglyceroporins form a family of pore proteins that facilitate the efficient and selective flux of small solutes …
Jochen S. Hub, Bert L. de Groot
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Mechanism of selectivity in aquaporins and aquaglyceroporins
Is TEA an inhibitor for human Aquaporin-1?
Excessive water uptake through aquaporins can be life threatening, and disregulation of water permeability causes many diseases. …
E. Matthias Müller, Jochen S. Hub, Helmut Grubmüller, Bert L. de Groot
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Is TEA an inhibitor for human Aquaporin-1?
Short-Range Order and Collective Dynamics of DMPC Bilayers: A Comparison between Molecular Dynamics Simulations, X-Ray, and Neutron Scattering Experiments
We present an extensive comparison of short-range order and short wavelength dynamics of a hydrated phospholipid bilayer derived by …
Jochen S. Hub, Tim Salditt, Maikel C. Rheinstädter, Bert L. de Groot
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Short-Range Order and Collective Dynamics of DMPC Bilayers: A Comparison between Molecular Dynamics Simulations, X-Ray, and Neutron Scattering Experiments
Molecular Anatomy of a Trafficking Organelle
Membrane traffic in eukaryotic cells involves transport of vesicles that bud from a donor compartment and fuse with an acceptor …
Shigeo Takamori, Matthew Holt, Katinka Stenius, Edward A. Lemke, Mads Grønborg, Dietmar Riedel, Henning Urlaub, Stephan Schenck, Britta Brügger, Philippe Ringler, Shirley A. Müller, Burkhard Rammner, Frauke Gräter, Jochen S. Hub, Bert L. de Groot, Gottfried Mieskes, Yoshinori Moriyama, Jürgen Klingauf, Helmut Grubmüller, John Heuser, Felix Wieland, Reinhard Jahn
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Molecular Anatomy of a Trafficking Organelle
Does CO$_2$ Permeate through Aquaporin-1?
Aquaporins facilitate water permeation across biological membranes. Additionally, glycerol and other small neutral solutes are …
Jochen S. Hub, Bert L. de Groot
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Does CO$_2$ Permeate through Aquaporin-1?