Publications by authors named "Jochen Hub"

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H
How protein hydration depends on amino acid composition, peptide conformation, and force fields.
Johanna-Barbara Linse, Tobias M Fischbach, Jochen S Hub

Biophys J· January 2026

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BindFlow: A Free, User-Friendly Pipeline for Absolute Binding Free Energy Calculations Using Free Energy Perturbation or MM(PB/GB)SA.
Alejandro Martínez León, Lucas Andersen, Jochen S Hub

J Chem Theory Comput· January 2026

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Depletion of the Protein Hydration Shell with Increasing Temperature Observed by Small-Angle X-ray Scattering and Molecular Simulations.
Johanna-Barbara Linse, Hyun Sun Cho, Friedrich Schotte, Philip A Anfinrud, Jochen S Hub

J Am Chem Soc· December 2025

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Structural basis of poxvirus fusion regulation and anti-A16/G9 antibody-mediated neutralization and protection.
Annalisa Meola, Riccardo Vernuccio, Leandro Battini, Guillermo Albericio, Pilar Delgado, Mathieu Hubert, Jochen S Hub

Cell· October 2025

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Depletion of the protein hydration shell with increasing temperature observed by small-angle X-ray scattering and molecular simulations.
Johanna-Barbara Linse, Hyun Sun Cho, Friedrich Schotte, Philip A Anfinrud, Jochen S Hub

bioRxiv· July 2025

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Viral fusion proteins of classes II and III recognize and reorganize complex biological membranes.
Chetan S Poojari, Tobias Bommer, Jochen S Hub

Commun Biol· May 2025

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Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations.
Alejandro Martínez León, Benjamin Ries, Jochen S Hub, Aniket Magarkar

J Cheminform· May 2025

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Structural insights into tecovirimat antiviral activity and poxvirus resistance.
Riccardo Vernuccio, Alejandro Martínez León, Chetan S Poojari, Julian Buchrieser, Christopher N Selverian, Jochen S Hub

Nat Microbiol· March 2025

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How pore formation in complex biological membranes is governed by lipid composition, mechanics, and lateral sorting.
Leonhard J Starke, Christoph Allolio, Jochen S Hub

PNAS Nexus· March 2025

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Phosphopeptide binding to the N-SH2 domain of tyrosine phosphatase SHP2 correlates with the unzipping of its central β-sheet.
Michelangelo Marasco, John Kirkpatrick, Teresa Carlomagno, Jochen S Hub, Massimiliano Anselmi

Comput Struct Biotechnol J· December 2024

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MECHANISMS OF TECOVIRIMAT ANTIVIRAL ACTIVITY AND POXVIRUS RESISTANCE.
Riccardo Vernuccio, Alejandro Martínez León, Chetan S Poojari, Julian Buchrieser, Christopher Selverian, Jochen S Hub

Res Sq· September 2024

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Dynamic Second Harmonic Imaging of Proton Translocation Through Water Needles in Lipid Membranes.
Seonwoo Lee, Chetan S Poojari, Anna Maznichenko, David Roesel, Iwona Swiderska, Jochen S Hub

J Am Chem Soc· July 2024

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Hairpin protein partitioning from the ER to lipid droplets involves major structural rearrangements.
Ravi Dhiman, Rehani S Perera, Chetan S Poojari, Haakon T A Wiedemann, Reinhard Kappl, Jochen S Hub

Nat Commun· May 2024

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MemPrep, a new technology for isolating organellar membranes provides fingerprints of lipid bilayer stress.
John Reinhard, Leonhard Starke, Christian Klose, Per Haberkant, Henrik Hammarén, Jochen Hub

EMBO J· April 2024

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Molecular Simulations Reveal the Free Energy Landscape and Transition State of Membrane Electroporation.
Gari Kasparyan, Jochen S Hub

Phys Rev Lett· April 2024

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Scrutinizing the protein hydration shell from molecular dynamics simulations against consensus small-angle scattering data.
Johanna-Barbara Linse, Jochen S Hub

Commun Chem· December 2023

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Atomistic ensemble of active SHP2 phosphatase.
Massimiliano Anselmi, Jochen S Hub

Commun Biol· December 2023

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Hydrophobin Bilayer as Water Impermeable Protein Membrane.
Friederike Nolle, Leonhard J Starke, Alessandra Griffo, Michael Lienemann, Karin Jacobs, Jochen S Hub

Langmuir· October 2023

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Revealing Allostery in PTPN11 SH2 Domains from MD Simulations.
Massimiliano Anselmi, Jochen S Hub

Methods Mol Biol· September 2023

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Molecular Simulations of Liquid Jet Explosions and Shock Waves Induced by X-Ray Free-Electron Lasers.
Leonie Chatzimagas, Jochen S Hub

Phys Rev Lett· September 2023

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Converging PMF Calculations of Antibiotic Permeation across an Outer Membrane Porin with Subkilocalorie per Mole Accuracy.
Jeremy Lapierre, Jochen S Hub

J Chem Inf Model· August 2023

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Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution Scattering.
Amke Nimmrich, Matthijs R Panman, Oskar Berntsson, Elisa Biasin, Stephan Niebling, Jochen S Hub

J Am Chem Soc· July 2023

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Molecular simulations of DEAH-box helicases reveal control of domain flexibility by ligands: RNA, ATP, ADP, and G-patch proteins.
Robert A Becker, Jochen S Hub

Biol Chem· July 2023

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Equivalence of Charge Imbalance and External Electric Fields during Free Energy Calculations of Membrane Electroporation.
Gari Kasparyan, Jochen S Hub

J Chem Theory Comput· May 2023

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Experiment-guided molecular simulations define a heterogeneous structural ensemble for the tandem SH2 domains.
Michelangelo Marasco, John Kirkpatrick, Teresa Carlomagno, Jochen S Hub, Massimiliano Anselmi

Chem Sci· May 2023

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