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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
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 …
Igor Ariz-Extreme
,
Jochen Hub
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Supporting Info
Disentangling polydispersity in the PCNA−p15PAF complex, a disordered, transient and multivalent macromolecular assembly
The intrinsically disordered p15$^{PAF}$ regulates DNA replication and repair when interacting with the Proliferating Cell Nuclear …
Tiago N. Cordeiro
,
Po-chia Chen
,
Alfredo De Biasio
,
Nathalie Sibille
,
Francisco J. Blanco
,
Jochen Hub
,
Ramon Crehuet
,
Pau Bernadó
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Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs
Molecular dynamics simulations are capable of predicting the permeability of lipid membranes for drug-like solutes, but the …
Naomi Nitschke
,
Kalina Atkovska
,
Jochen Hub
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Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin
“Protein quake” denotes the dissipation of excess energy across a protein, in response to a local perturbation such as the breaking of …
Levin Brinkmann
,
Jochen Hub
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PDF + Supporting Info
Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects
Transmembrane pores play an important role in various biophysical processes such as membrane permeation, membrane fusion, and …
Neha Awasthi
,
Jochen Hub
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The Lipid Bilayer Provides a Site for Cortisone Crystallization at High Cortisone Concentrations
Cortisone is an injected anti-inflammatory drug that can cause painful side effects known as “steroid flares” which are caused by …
Richard J. Alsop
,
Adree Khondker
,
Jochen Hub
,
Maikel C. Rheinstädter
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Structural Properties of Protein–Detergent Complexes from SAXS and MD Simulations
In experimental studies of solubilized membrane proteins, the detergent corona influences the protein behavior and the resulting …
Po-chia Chen
,
Jochen Hub
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Supporting Info
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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Supporting Info
Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics
Time-resolved wide-angle X-ray scattering (TR-WAXS) is an emerging experimental technique used to track chemical reactions and …
Levin Brinkmann
,
Jochen Hub
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