Jochen S Hub

Publications (44)

Propensity, free energy contributions and conformation of primary n-alcohols at a water surface.

Physical chemistry chemical physics : PCCP

Avec: Victor Ekholm , Carl Caleman , Jochen S Hub , Malin Wohlert

The loops of the N-SH2 binding cleft do not serve as allosteric switch in SHP2 activation.

Proceedings of the National Academy of Sciences of the United States of America

Avec: Massimiliano Anselmi , Jochen S Hub

Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution Scattering.

Journal of the American Chemical Society

Avec: Amke Nimmrich , Matthijs R Panman , Oskar Berntsson , Elisa Biasin , Stephan Niebling , Jonas Petersson , Maria Hoernke , Alexander Björling , Emil Gustavsson , Tim B van Driel , Asmus O Dohn , Mads Laursen , Diana B Zederkof , Kensuke Tono , Tetsuo Katayama , Shigeki Owada , Martin M Nielsen , Jan Davidsson , Jens Uhlig , Jochen S Hub , Kristoffer Haldrup , Sebastian Westenhoff

Upstream of N-Ras C-terminal cold shock domains mediate poly(A) specificity in a novel RNA recognition mode and bind poly(A) binding protein.

Nucleic acids research

Avec: Nele Merret Hollmann , Pravin Kumar Ankush Jagtap , Johanna-Barbara Linse , Philip Ullmann , Marco Payr , Brice Murciano , Bernd Simon , Jochen S Hub , Janosch Hennig

Hairpin protein partitioning from the ER to lipid droplets involves major structural rearrangements.

Nature communications

Avec: Ravi Dhiman , Rehani S Perera , Chetan S Poojari , Haakon T A Wiedemann , Reinhard Kappl , Christopher W M Kay , Jochen S Hub , Bianca Schrul

Computer simulations of protein-membrane systems.

Progress in molecular biology and translational science

Avec: Jennifer Loschwitz , Olujide O Olubiyi , Jochen S Hub , Birgit Strodel , Chetan S Poojari

Observing the Structural Evolution in the Photodissociation of Diiodomethane with Femtosecond Solution X-Ray Scattering.

Physical review letters

Avec: Matthijs R Panman , Elisa Biasin , Oskar Berntsson , Markus Hermann , Stephan Niebling , Ashley J Hughes , Joachim Kübel , Kalina Atkovska , Emil Gustavsson , Amke Nimmrich , Asmus O Dohn , Mads Laursen , Diana B Zederkof , Alireza Honarfar , Kensuke Tono , Tetsuo Katayama , Shigeki Owada , Tim B van Driel , Kasper Kjaer , Martin M Nielsen , Jan Davidsson , Jens Uhlig , Kristoffer Haldrup , Jochen S Hub , Sebastian Westenhoff

Scrutinizing the protein hydration shell from molecular dynamics simulations against consensus small-angle scattering data.

Communications chemistry

Avec: Johanna-Barbara Linse , Jochen S Hub

Solution Structural Studies of Pre-amyloid Oligomer States of the Biofilm Protein Aap.

Journal of molecular biology

Avec: Alexander E Yarawsky , Jesse B Hopkins , Leonie Chatzimagas , Jochen S Hub , Andrew B Herr

DNA opening during transcription initiation by RNA polymerase II in atomic detail.

Biophysical journal

Avec: Jeremy Lapierre , Jochen S Hub

Ion-Induced Transient Potential Fluctuations Facilitate Pore Formation and Cation Transport through Lipid Membranes.

Journal of the American Chemical Society

Avec: David Roesel , Maksim Eremchev , Chetan S Poojari , Jochen S Hub , Sylvie Roke

Converging PMF Calculations of Antibiotic Permeation across an Outer Membrane Porin with Subkilocalorie per Mole Accuracy.

Journal of chemical information and modeling

Avec: Jeremy Lapierre , Jochen S Hub

Molecular Simulations Reveal the Free Energy Landscape and Transition State of Membrane Electroporation.

Physical review letters

Avec: Gari Kasparyan , Jochen S Hub

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

Journal of chemical theory and computation

Avec: Markus R Hermann , Jochen S Hub

Free energies of membrane stalk formation from a lipidomics perspective.

Nature communications

Avec: Chetan S Poojari , Katharina C Scherer , Jochen S Hub

Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW.

The Journal of chemical physics

Avec: Johanna-Barbara Linse , Jochen S Hub

Hydrophobin Bilayer as Water Impermeable Protein Membrane.

Langmuir : the ACS journal of surfaces and colloids

Avec: Friederike Nolle , Leonhard J Starke , Alessandra Griffo , Michael Lienemann , Karin Jacobs , Ralf Seemann , Jean-Baptiste Fleury , Jochen S Hub , Hendrik Hähl

Atomistic ensemble of active SHP2 phosphatase.

Communications biology

Avec: Massimiliano Anselmi , Jochen S Hub

A round-robin approach provides a detailed assessment of biomolecular small-angle scattering data reproducibility and yields consensus curves for benchmarking.

Acta crystallographica. Section D, Structural biology

Avec: Jill Trewhella , Patrice Vachette , Jan Bierma , Clement Blanchet , Emre Brookes , Srinivas Chakravarthy , Leonie Chatzimagas , Thomas E Cleveland , Nathan Cowieson , Ben Crossett , Anthony P Duff , Daniel Franke , Frank Gabel , Richard E Gillilan , Melissa Graewert , Alexander Grishaev , J Mitchell Guss , Michal Hammel , Jesse Hopkins , Qingqui Huang , Jochen S Hub , Greg L Hura , Thomas C Irving , Cy Michael Jeffries , Cheol Jeong , Nigel Kirby , Susan Krueger , Anne Martel , Tsutomu Matsui , Na Li , Javier Pérez , Lionel Porcar , Thierry Prangé , Ivan Rajkovic , Mattia Rocco , Daniel J Rosenberg , Timothy M Ryan , Soenke Seifert , Hiroshi Sekiguchi , Dmitri Svergun , Susana Teixeira , Aurelien Thureau , Thomas M Weiss , Andrew E Whitten , Kathleen Wood , Xiaobing Zuo

Equivalence of Charge Imbalance and External Electric Fields during Free Energy Calculations of Membrane Electroporation.

Journal of chemical theory and computation

Avec: Gari Kasparyan , Jochen S Hub

Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions.

Communications biology

Avec: Robert A Becker , Jochen S Hub

Molecular simulations of DEAH-box helicases reveal control of domain flexibility by ligands: RNA, ATP, ADP, and G-patch proteins.

Biological chemistry

Avec: Robert A Becker , Jochen S Hub

Dynamic Second Harmonic Imaging of Proton Translocation Through Water Needles in Lipid Membranes.

Journal of the American Chemical Society

Avec: Seonwoo Lee , Chetan S Poojari , Anna Maznichenko , David Roesel , Iwona Swiderska , Peter Pohl , Jochen S Hub , Sylvie Roke

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

The journal of physical chemistry letters

Avec: Miloš T Ivanović , Markus R Hermann , Maciej Wójcik , Javier Pérez , Jochen S Hub

Steroid-steroid interactions in biological membranes: Cholesterol and cortisone.

Chemistry and physics of lipids

Avec: Adree Khondker , Jochen S Hub , Maikel C Rheinstädter

How arginine derivatives alter the stability of lipid membranes: dissecting the roles of side chains, backbone and termini.

European biophysics journal : EBJ

Avec: Sarah F Verbeek , Neha Awasthi , Nikolas K Teiwes , Ingo Mey , Jochen S Hub , Andreas Janshoff

An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase.

Scientific reports

Avec: Massimiliano Anselmi , Jochen S Hub

Interpreting SAXS/WAXS Data with Explicit-Solvent Simulations: A Practical Guide.

Methods in molecular biology (Clifton, N.J.)

Avec: Markus R Hermann , Jochen S Hub

Structure and dynamics of the quaternary hunchback mRNA translation repression complex.

Nucleic acids research

Avec: Jakub Macošek , Bernd Simon , Johanna-Barbara Linse , Pravin Kumar Ankush Jagtap , Sophie L Winter , Jaelle Foot , Karine Lapouge , Kathryn Perez , Mandy Rettel , Miloš T Ivanović , Pawel Masiewicz , Brice Murciano , Mikhail M Savitski , Inga Loedige , Jochen S Hub , Frank Gabel , Janosch Hennig

Predicting solution scattering patterns with explicit-solvent molecular simulations.

Methods in enzymology

Avec: Leonie Chatzimagas , Jochen S Hub

Passive transport of Ca

Biophysical journal

Avec: Maksim Eremchev , David Roesel , Chetan S Poojari , Aurélien Roux , Jochen S Hub , Sylvie Roke

Experiment-guided molecular simulations define a heterogeneous structural ensemble for the

Chemical science

Avec: Michelangelo Marasco , John Kirkpatrick , Teresa Carlomagno , Jochen S Hub , Massimiliano Anselmi

Molecular Simulations of Liquid Jet Explosions and Shock Waves Induced by X-Ray Free-Electron Lasers.

Physical review letters

Avec: Leonie Chatzimagas , Jochen S Hub

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

Journal of chemical theory and computation

Avec: Jochen S Hub

The structure of Prp2 bound to RNA and ADP-BeF

Acta crystallographica. Section D, Structural biology

Avec: Florian Hamann , Lars C Zimmerningkat , Robert A Becker , Tim B Garbers , Piotr Neumann , Jochen S Hub , Ralf Ficner

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

Journal of chemical theory and computation

Avec: Po-Chia Chen , Roman Shevchuk , Felix M Strnad , Charlotte Lorenz , Lukas Karge , Ralph Gilles , Andreas M Stadler , Janosch Hennig , Jochen S Hub

Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes.

ACS biomaterials science & engineering

Avec: Neha Awasthi , Wojciech Kopec , Natalia Wilkosz , Dorota Jamróz , Jochen S Hub , Maria Zatorska , Rafał Petka , Maria Nowakowska , Mariusz Kepczynski

Structural Determinants of Phosphopeptide Binding to the N-Terminal Src Homology 2 Domain of the SHP2 Phosphatase.

Journal of chemical information and modeling

Avec: Massimiliano Anselmi , Paolo Calligari , Jochen S Hub , Marco Tartaglia , Gianfranco Bocchinfuso , Lorenzo Stella

Cooperative Effects of an Antifungal Moiety and DMSO on Pore Formation over Lipid Membranes Revealed by Free Energy Calculations.

The journal of physical chemistry. B

Avec: Gari Kasparyan , Chetan Poojari , Tomasz Róg , Jochen S Hub

Lipid Droplets Embedded in a Model Cell Membrane Create a Phospholipid Diffusion Barrier.

Small (Weinheim an der Bergstrasse, Germany)

Avec: Sevde Puza , Stefanie Caesar , Chetan Poojari , Michael Jung , Ralf Seemann , Jochen S Hub , Bianca Schrul , Jean-Baptiste Fleury

Structure and ensemble refinement against SAXS data: Combining MD simulations with Bayesian inference or with the maximum entropy principle.

Methods in enzymology

Avec: Leonie Chatzimagas , Jochen S Hub

Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation.

Journal of chemical theory and computation

Avec: Carla F Sousa , Robert A Becker , Claus-Michael Lehr , Olga V Kalinina , Jochen S Hub

Revealing Allostery in PTPN11 SH2 Domains from MD Simulations.

Methods in molecular biology (Clifton, N.J.)

Avec: Massimiliano Anselmi , Jochen S Hub

Phosphopeptide binding to the N-SH2 domain of tyrosine phosphatase SHP2 correlates with the unzipping of its central β-sheet.

Computational and structural biotechnology journal

Avec: Michelangelo Marasco , John Kirkpatrick , Teresa Carlomagno , Jochen S Hub , Massimiliano Anselmi

Réseau de co-auteurs

Massimiliano Anselmi 7 collaborations

Chetan S Poojari 6 collaborations

Leonie Chatzimagas 5 collaborations

Johanna-Barbara Linse 4 collaborations

Robert A Becker 4 collaborations

Janosch Hennig 3 collaborations

David Roesel 3 collaborations

Sylvie Roke 3 collaborations

Gari Kasparyan 3 collaborations

Markus R Hermann 3 collaborations

Amke Nimmrich 2 collaborations

Matthijs R Panman 2 collaborations

Oskar Berntsson 2 collaborations

Elisa Biasin 2 collaborations

Stephan Niebling 2 collaborations

Emil Gustavsson 2 collaborations

Tim B van Driel 2 collaborations

Asmus O Dohn 2 collaborations

Mads Laursen 2 collaborations

Diana B Zederkof 2 collaborations

Kensuke Tono 2 collaborations

Tetsuo Katayama 2 collaborations

Shigeki Owada 2 collaborations

Martin M Nielsen 2 collaborations

Jan Davidsson 2 collaborations

Jens Uhlig 2 collaborations

Kristoffer Haldrup 2 collaborations

Sebastian Westenhoff 2 collaborations

Pravin Kumar Ankush Jagtap 2 collaborations

Brice Murciano 2 collaborations

Bernd Simon 2 collaborations

Bianca Schrul 2 collaborations

Jeremy Lapierre 2 collaborations

Maksim Eremchev 2 collaborations

Ralf Seemann 2 collaborations

Jean-Baptiste Fleury 2 collaborations

Frank Gabel 2 collaborations

Javier Pérez 2 collaborations

Miloš T Ivanović 2 collaborations

Neha Awasthi 2 collaborations

Michelangelo Marasco 2 collaborations

John Kirkpatrick 2 collaborations

Teresa Carlomagno 2 collaborations

Chetan Poojari 2 collaborations

Victor Ekholm 1 collaboration

Carl Caleman 1 collaboration

Malin Wohlert 1 collaboration

Jonas Petersson 1 collaboration

Maria Hoernke 1 collaboration

Alexander Björling 1 collaboration

Nele Merret Hollmann 1 collaboration

Philip Ullmann 1 collaboration

Marco Payr 1 collaboration

Ravi Dhiman 1 collaboration

Rehani S Perera 1 collaboration

Haakon T A Wiedemann 1 collaboration

Reinhard Kappl 1 collaboration

Christopher W M Kay 1 collaboration

Jennifer Loschwitz 1 collaboration

Olujide O Olubiyi 1 collaboration

Birgit Strodel 1 collaboration

Markus Hermann 1 collaboration

Ashley J Hughes 1 collaboration

Joachim Kübel 1 collaboration

Kalina Atkovska 1 collaboration

Alireza Honarfar 1 collaboration

Kasper Kjaer 1 collaboration

Alexander E Yarawsky 1 collaboration

Jesse B Hopkins 1 collaboration

Andrew B Herr 1 collaboration

Katharina C Scherer 1 collaboration

Friederike Nolle 1 collaboration

Leonhard J Starke 1 collaboration

Alessandra Griffo 1 collaboration

Michael Lienemann 1 collaboration

Karin Jacobs 1 collaboration

Hendrik Hähl 1 collaboration

Jill Trewhella 1 collaboration

Patrice Vachette 1 collaboration

Jan Bierma 1 collaboration

Clement Blanchet 1 collaboration

Emre Brookes 1 collaboration

Srinivas Chakravarthy 1 collaboration

Thomas E Cleveland 1 collaboration

Nathan Cowieson 1 collaboration

Ben Crossett 1 collaboration

Anthony P Duff 1 collaboration

Daniel Franke 1 collaboration

Richard E Gillilan 1 collaboration

Melissa Graewert 1 collaboration

Alexander Grishaev 1 collaboration

J Mitchell Guss 1 collaboration

Michal Hammel 1 collaboration

Jesse Hopkins 1 collaboration

Qingqui Huang 1 collaboration

Greg L Hura 1 collaboration

Thomas C Irving 1 collaboration

Cy Michael Jeffries 1 collaboration

Cheol Jeong 1 collaboration

Nigel Kirby 1 collaboration

Susan Krueger 1 collaboration

Anne Martel 1 collaboration

Tsutomu Matsui 1 collaboration

Na Li 1 collaboration

Lionel Porcar 1 collaboration

Thierry Prangé 1 collaboration

Ivan Rajkovic 1 collaboration

Mattia Rocco 1 collaboration

Daniel J Rosenberg 1 collaboration

Timothy M Ryan 1 collaboration

Soenke Seifert 1 collaboration

Hiroshi Sekiguchi 1 collaboration

Dmitri Svergun 1 collaboration

Susana Teixeira 1 collaboration

Aurelien Thureau 1 collaboration

Thomas M Weiss 1 collaboration

Andrew E Whitten 1 collaboration

Kathleen Wood 1 collaboration

Xiaobing Zuo 1 collaboration

Seonwoo Lee 1 collaboration

Anna Maznichenko 1 collaboration

Iwona Swiderska 1 collaboration

Peter Pohl 1 collaboration

Maciej Wójcik 1 collaboration

Adree Khondker 1 collaboration

Maikel C Rheinstädter 1 collaboration

Sarah F Verbeek 1 collaboration

Nikolas K Teiwes 1 collaboration

Ingo Mey 1 collaboration

Andreas Janshoff 1 collaboration

Jakub Macošek 1 collaboration

Sophie L Winter 1 collaboration

Jaelle Foot 1 collaboration

Karine Lapouge 1 collaboration

Kathryn Perez 1 collaboration

Mandy Rettel 1 collaboration

Pawel Masiewicz 1 collaboration

Mikhail M Savitski 1 collaboration

Inga Loedige 1 collaboration

Aurélien Roux 1 collaboration

Florian Hamann 1 collaboration

Lars C Zimmerningkat 1 collaboration

Tim B Garbers 1 collaboration

Piotr Neumann 1 collaboration

Ralf Ficner 1 collaboration

Po-Chia Chen 1 collaboration

Roman Shevchuk 1 collaboration

Felix M Strnad 1 collaboration

Charlotte Lorenz 1 collaboration

Lukas Karge 1 collaboration

Ralph Gilles 1 collaboration

Andreas M Stadler 1 collaboration

Wojciech Kopec 1 collaboration

Natalia Wilkosz 1 collaboration

Dorota Jamróz 1 collaboration

Maria Zatorska 1 collaboration

Rafał Petka 1 collaboration

Maria Nowakowska 1 collaboration

Mariusz Kepczynski 1 collaboration

Paolo Calligari 1 collaboration

Marco Tartaglia 1 collaboration

Gianfranco Bocchinfuso 1 collaboration

Lorenzo Stella 1 collaboration

Tomasz Róg 1 collaboration

Sevde Puza 1 collaboration

Stefanie Caesar 1 collaboration

Michael Jung 1 collaboration

Carla F Sousa 1 collaboration

Claus-Michael Lehr 1 collaboration

Olga V Kalinina 1 collaboration