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Voltage-Regulated Water Flux through Aquaporin Channels In Silico
Aquaporins (AQPs) facilitate the passive flux of water across biological membranes in response to an osmotic pressure. A number of …
Jochen S. Hub, Camilo Aponte-Santamaría, Helmut Grubmüller, Bert L. de Groot
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Voltage-Regulated Water Flux through Aquaporin Channels In Silico
g_wham — A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
The Weighted Histogram Analysis Method (WHAM) is a standard technique used to compute potentials of mean force (PMFs) from a set of …
Jochen S. Hub, Bert L. de Groot, David van der Spoel
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g_wham — A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
Potentials of Mean Force and Permeabilities for Carbon Dioxide, Ammonia, and Water Flux across a Rhesus Protein Channel and Lipid Membranes
As a member of the ubiquitous ammonium transporter/methylamine permease/Rhesus (Amt/MEP/Rh) family of membrane protein channels, the 50 …
Jochen S. Hub, Fritz K. Winkler, Mike Merrick, Bert L. de Groot
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Potentials of Mean Force and Permeabilities for Carbon Dioxide, Ammonia, and Water Flux across a Rhesus Protein Channel and Lipid Membranes
Dynamics and energetics of solute permeation through the $\textit{Plasmodium falciparum}$ aquaglyceroporin
The aquaglyceroporin from Plasmodium falciparum (PfAQP) is a potential drug target for the treatment of malaria. It efficiently …
Camilo Aponte-Santamaría, Jochen S. Hub, Bert L. de Groot
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Dynamics and energetics of solute permeation through the $\textit{Plasmodium falciparum}$ aquaglyceroporin
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?