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List of works by Jochen S Hub

A Decade of Debate: Significance of CO2 Permeation through Membrane Channels still Controversial

scientific article published on 23 February 2011

A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target membrane insertion.

scientific article published in November 2017

Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs

scientific article published in September 2016

An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase

scientific article published on 28 October 2020

Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics

scientific article published on September 2015

Assigning crystallographic electron densities with free energy calculations-The case of the fluoride channel Fluc.

scientific article published on 17 May 2018

Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics

scientific article published on 18 October 2017

CO2 and O2 Distribution in Rubisco Suggests the Small Subunit Functions as a CO2 Reservoir

scientific article published on 11 February 2014

Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics Simulations

scientific article published on 30 July 2019

Comment on “Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory”

scientific article published on 06 June 2011

Detection of functional modes in protein dynamics

scientific article (publication date: August 2009)

Disentangling polydispersity in the PCNA-p15PAF complex, a disordered, transient and multivalent macromolecular assembly.

scientific article

Does CO2 permeate through aquaporin-1?

scientific article published on 12 May 2006

Dynamics and energetics of permeation through aquaporins. What do we learn from molecular dynamics simulations?

scientific article published on January 2009

Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin

scientific article published on 7 July 2010

Energetics and mechanism of anion permeation across formate-nitrite transporters.

scientific article published on 20 September 2017

Interpretation of solution x-ray scattering by explicit-solvent molecular dynamics

scientific article

Interpreting solution X-ray scattering data using molecular simulations

scientific article published on 20 November 2017

Is TEA an inhibitor for human Aquaporin-1?

scientific article published on 15 January 2008

Joint Reaction Coordinate for Computing the Free-Energy Landscape of Pore Nucleation and Pore Expansion in Lipid Membranes

scientific article published on 14 January 2021

Large influence of cholesterol on solute partitioning into lipid membranes.

scientific article

Local partition coefficients govern solute permeability of cholesterol-containing membranes

scientific article published on December 2013

Mechanism of selectivity in aquaporins and aquaglyceroporins.

scientific article

MemGen: a general web server for the setup of lipid membrane simulation systems

scientific article published on 7 May 2015

MemPrep, a new technology for isolating organellar membranes provides fingerprints of lipid bilayer stress

scientific article published in 2024

Merging In-Solution X-ray and Neutron Scattering Data Allows Fine Structural Analysis of Membrane–Protein Detergent Complexes

scientific article published on 03 July 2018

Metastable Prepores in Tension-Free Lipid Bilayers.

scientific article

Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes

scientific article published on 18 December 2018

Molecular anatomy of a trafficking organelle

scientific article

Not only enthalpy: large entropy contribution to ion permeation barriers in single-file channels

scientific article published on 30 May 2008

Organic molecules on the surface of water droplets – an energetic perspective

article

Partial least-squares functional mode analysis: application to the membrane proteins AQP1, Aqy1, and CLC-ec1

scientific article published on August 2012

Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM.

scientific article published on 27 January 2017

Potentials of mean force and permeabilities for carbon dioxide, ammonia, and water flux across a Rhesus protein channel and lipid membranes.

scientific article

Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes

scientific article published on 4 April 2017

Publisher's Note: "Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics" [J. Chem. Phys. 143, 104108 (2015)].

scientific article published in September 2015

Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge

scientific article published on 2 January 2014

Quantifying Lateral Inhomogeneity of Cholesterol-Containing Membranes

scientific article published on 20 November 2015

Rationalizing Steroid Interactions with Lipid Membranes: Conformations, Partitioning, and Kinetics

scientific article published on 14 August 2018

SAXS-Restrained Ensemble Simulations of Intrinsically Disordered Proteins with Commitment to the Principle of Maximum Entropy

scientific article published on 26 August 2019

Short-range order and collective dynamics of DMPC bilayers: a comparison between molecular dynamics simulations, X-ray, and neutron scattering experiments

scientific article published on 13 July 2007

Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects

scientific article published on 2 June 2016

Small-Angle X-ray Scattering Curves of Detergent Micelles: Effects of Asymmetry, Shape Fluctuations, Disorder, and Atomic Details

scientific article published on 22 January 2020

Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation

scientific article

Structural Properties of Protein-Detergent Complexes from SAXS and MD Simulations

scientific article published on 4 December 2015

Temperature-Dependent Atomic Models of Detergent Micelles Refined against Small-Angle X-Ray Scattering Data

scientific article published on 18 April 2018

The Lipid Bilayer Provides a Site for Cortisone Crystallization at High Cortisone Concentrations.

scientific article published on 3 March 2016

Thermodynamics of hydronium and hydroxide surface solvation

Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin.

scientific article

Validating solution ensembles from molecular dynamics simulation by wide-angle X-ray scattering data

scientific article

WAXSiS: a web server for the calculation of SAXS/WAXS curves based on explicit-solvent molecular dynamics

scientific article published on 8 April 2015

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