Lista de obras - Jochen S Hub - Dominio Público Uruguay

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.

artículo científico publicado en 2017

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

artículo científico publicado en 2016

An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

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

artículo científico publicado en 2019

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

artículo científico publicado en 2011

Detection of functional modes in protein dynamics

artículo científico publicado en 2009

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

artículo científico publicado en 2017

Does CO2 permeate through aquaporin-1?

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

Interpreting solution X-ray scattering data using molecular simulations

artículo científico publicado en 2017

Is TEA an inhibitor for human Aquaporin-1?

artículo científico publicado en 2008

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

artículo científico publicado en 2021

Large influence of cholesterol on solute partitioning into lipid membranes

artículo científico publicado en 2012

Local partition coefficients govern solute permeability of cholesterol-containing membranes

artículo científico publicado en 2013

Mechanism of selectivity in aquaporins and aquaglyceroporins.

artículo científico publicado en 2008

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

artículo científico publicado en 2015

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

artículo científico publicado en 2024

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

artículo científico publicado en 2018

Metastable Prepores in Tension-Free Lipid Bilayers.

artículo científico publicado en 2018

Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes

scientific article published on 18 December 2018

Molecular anatomy of a trafficking organelle

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

Quantifying Lateral Inhomogeneity of Cholesterol-Containing Membranes

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

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

artículo científico publicado en 2018

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

artículo científico publicado en 2016

Thermodynamics of hydronium and hydroxide surface solvation

Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin.

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

Lista de obras de Jochen S Hub

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

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

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

An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase

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

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

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

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

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

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

Detection of functional modes in protein dynamics

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

Does CO2 permeate through aquaporin-1?

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

Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin

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

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

Interpreting solution X-ray scattering data using molecular simulations

Is TEA an inhibitor for human Aquaporin-1?

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

Large influence of cholesterol on solute partitioning into lipid membranes

Local partition coefficients govern solute permeability of cholesterol-containing membranes

Mechanism of selectivity in aquaporins and aquaglyceroporins.

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

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

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

Metastable Prepores in Tension-Free Lipid Bilayers.

Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes

Molecular anatomy of a trafficking organelle

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

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

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

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

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

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

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

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

Quantifying Lateral Inhomogeneity of Cholesterol-Containing Membranes

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

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

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

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

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

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

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

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

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

Thermodynamics of hydronium and hydroxide surface solvation

Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin.

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

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