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Membranes
Equivalence of Charge Imbalance and External Electric Fields during Free Energy Calculations of Membrane Electroporation
Electric fields across lipid membranes play important roles in physiology, medicine, and biotechnology, rationalizing the wide interest …
Gari Kasparyan
,
Jochen Hub
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DOI
bioRxiv
Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation
Molecular dynamics simulations have been widely used to study solute permeation across biological membranes. The potential of mean …
Carla F. Sousa
,
Robert Becker
,
Claus-Michael Lehr
,
Olga V. Kalinina
,
Jochen Hub
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bioRxiv
Joint Reaction Coordinate for Computing the Free-Energy Landscape of Pore Nucleation and Pore Expansion in Lipid Membranes
Topological transitions of membranes, such as pore formation or membrane fusion, play key roles in biology, biotechnology, and in …
Jochen Hub
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bioRxiv
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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
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
Supporting Info
Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes
Various biophysical processes involve the formation of aqueous pores over lipid membranes, including processes of membrane fusion, …
Jochen Hub
,
Neha Awasthi
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DOI
Quantifying Lateral Inhomogeneity of Cholesterol-Containing Membranes
Lateral inhomogeneity plays a critical role for many properties of cholesterol-containing membranes, yet the thermodynamic forces …
Celsa Díaz-Tejada
,
Igor Ariz-Extreme
,
Neha Awasthi
,
Jochen Hub
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DOI
Supporting Info
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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Supporting Info
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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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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