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SAXS-Restrained Ensemble Simulations of Intrinsically Disordered Proteins with Commitment to the Principle of Maximum Entropy
Intrinsically disordered proteins (IDPs) play key roles in biology and disease, rationalizing the wide interest in deriving accurate …
Markus Hermann
,
Jochen Hub
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Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics Simulations
Small-angle X-ray and small-angle neutron scattering (SAXS/SANS) provide unique structural information on biomolecules and their …
Po-chia Chen
,
Roman Shevchuk
,
Felix M. Strnad
,
Charlotte Lorenz
,
Lukas Karge
,
Ralph Gilles
,
Andreas M. Stadler
,
Janosch Hennig
,
Jochen Hub
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DOI
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Steroid–steroid interactions in biological membranes: Cholesterol and cortisone
Steroid flares are common side effects associated with corticosteroid treatment, and have been recently theorized to be a consequence …
Adree Khondker
,
Jochen Hub
,
Maikel C. Rheinstädter
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DOI
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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DOI
Quantifying the influence of the ion cloud on SAXS profiles of charged proteins
Small-angle X-ray scattering (SAXS) is a popular experimental technique used to obtain structural information on biomolecules in …
Miloš Ivanović
,
Linda K. Bruetzel
,
Roman Shevchuk
,
Jan Lipfert
,
Jochen Hub
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DOI
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Rationalizing Steroid Interactions with Lipid Membranes: Conformations, Partitioning, and Kinetics
Steroids have numerous physiological functions associated with cellular signaling or modulation of the lipid membrane structure and …
Kalina Atkovska
,
Johannes Klingler
,
Johannes Oberwinkler
,
Sandro Keller
,
Jochen Hub
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DOI
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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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bioRxiv
Assigning crystallographic electron densities with free energy calculations—The case of the fluoride channel Fluc
Approximately 90% of the structures in the Protein Data Bank (PDB) were obtained by X-ray crystallography or electron microscopy. …
Igor Ariz-Extreme
,
Jochen Hub
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Metastable Prepores in Tension-Free Lipid Bilayers
The formation and closure of aqueous pores in lipid bilayers is a key step in various biophysical processes. Large pores are well …
Christina L. Ting
,
Neha Awasthi
,
Marcus Müller
,
Jochen Hub
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Supporting Movie
Temperature-Dependent Atomic Models of Detergent Micelles Refined against Small-Angle X-Ray Scattering Data
Abstract Surfactants have found a wide range of industrial and scientific applications. In particular, detergent micelles are used as …
Miloš Ivanović
,
Linda K. Bruetzel
,
Jan Lipfert
,
Jochen Hub
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DOI
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