Molecules

Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes
Polycations are an attractive class of macromolecules with promising applications as drug/gene carriers and biocides. The chemical …
Neha Awasthi, Wojciech Kopec, Natalia Wilkosz, Dorota Jamróz, Jochen Hub, Maria Zatorska, Rafał Petka, Maria Nowakowska, Mariusz Kepczynski
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Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes
Merging In-Solution X-ray and Neutron Scattering Data Allows Fine Structural Analysis of Membrane–Protein Detergent Complexes
In-solution small-angle X-ray and neutron scattering (SAXS/SANS) have become popular methods to characterize the structure of membrane …
Gaëtan Dias Mirandela, Giulia Tamburrino, Miloš Ivanović, Felix M. Strnad, Olwyn Byron, Tim Rasmussen, Paul A. Hoskisson, Jochen Hub, Ulrich Zachariae, Frank Gabel, Arnaud Javelle
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Merging In-Solution X-ray and Neutron Scattering Data Allows Fine Structural Analysis of Membrane–Protein Detergent Complexes
Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM
Membrane channels facilitate the efficient and selective flux of various solutes across biological membranes. A common approach to …
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Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM
CO$_2$ and O$_2$ Distribution in Rubisco Suggests the Small Subunit Functions as a CO$_2$ Reservoir
Protein–gas interactions are important in biology. The enzyme ribulose-1,5-bisphosphate carboxylase/oxygenase (Rubisco) catalyzes two …
Michiel van Lun, Jochen Hub, David van der Spoel, Inger Andersson
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CO$_2$ and O$_2$ Distribution in Rubisco Suggests the Small Subunit Functions as a CO$_2$ Reservoir
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
Comment on “Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory”
Jochen Hub, Bert L. de Groot
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Comment on “Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory”