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Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes
Cholesterol plays an important role in maintaining the correct fluidity and rigidity of the plasma membrane of all animal cells, and …
Christian L. Wennberg, David van der Spoel, Jochen Hub
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Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and …
Carl Caleman, Paul J. van Maaren, Minyan Hong, Jochen Hub, Luciano T. Costa, David van der Spoel
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Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
Time-Resolved WAXS Reveals Accelerated Conformational Changes in Iodoretinal-Substituted Proteorhodopsin
Time-resolved wide-angle x-ray scattering (TR-WAXS) is an emerging biophysical method which probes protein conformational changes with …
Erik Malmerberg, Ziad Omran, Jochen Hub, Xuewen Li, Gergely Katona, Sebastian Westenhoff, Linda C. Johansson, Magnus Andersson, Marco Cammarata, Michael Wulff, David van der Spoel, Jan Davidsson, Alexandre Specht, Richard Neutze
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Time-Resolved WAXS Reveals Accelerated Conformational Changes in Iodoretinal-Substituted Proteorhodopsin
Atomistic simulation of ion solvation in water explains surface preference of halides
Water is a demanding partner. It strongly attracts ions, yet some halide anions—chloride, bromide, and iodide—are expelled to the …
Carl Caleman, Jochen Hub, Paul J. van Maaren, David van der Spoel
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Atomistic simulation of ion solvation in water explains surface preference of halides
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 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 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 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 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 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 Hub, Bert L. de Groot
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Detection of Functional Modes in Protein Dynamics