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Molecular simulations of DEAH-box helicases reveal control of domain flexibility by ligands: RNA, ATP, ADP, and G-patch proteins
DEAH-box helicases use the energy from ATP hydrolysis to translocate along RNA strands. They are composed of tandem RecA-like domains …
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Molecular simulations of DEAH-box helicases reveal control of domain flexibility by ligands: RNA, ATP, ADP, and G-patch proteins
Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution Scattering
Resolving the structural dynamics of bond breaking, bond formation, and solvation is required for a deeper understanding of …
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 Hub, Kristoffer Haldrup, Sebastian Westenhoff
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Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution Scattering
Experiment-guided molecular simulations define a heterogeneous structural ensemble for the PTPN11 tandem SH2 domains
SHP2 plays an important role in regulating cellular processes, and its pathogenic mutations cause developmental disorders and are …
Michelangelo Marasco, John Kirkpatrick, Teresa Carlomagno, Jochen Hub, Massimiliano Anselmi
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Experiment-guided molecular simulations define a heterogeneous structural ensemble for the PTPN11 tandem SH2 domains
Equivalence of Charge Imbalance and External Electric Fields during Free Energy Calculations of Membrane Electroporation
Electric fields across lipid membranes play important roles in physiology, medicine, and biotechnology, rationalizing the wide interest …
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Equivalence of Charge Imbalance and External Electric Fields during Free Energy Calculations of Membrane Electroporation
Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions
Helicases are motor enzymes found in every living organism and viruses, where they maintain the stability of the genome and control …
PDF Cite DOI bioRxiv
Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions
Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation
Molecular dynamics simulations have been widely used to study solute permeation across biological membranes. The potential of mean …
Carla F. Sousa, Robert Becker, Claus-Michael Lehr, Olga V. Kalinina, Jochen Hub
PDF Cite DOI bioRxiv
Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation
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
RNA binding proteins (RBPs) often engage multiple RNA binding domains (RBDs) to increase target specificity and affinity. However, the …
Nele Merret Hollmann, Pravin Kumar Ankush Jagtap, Johanna Linse, Philip Ullmann, Marco Payr, Brice Murciano, Bernd Simon, Jochen Hub, Janosch Hennig
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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
Passive transport of Ca$^{2+}$ ions through lipid bilayers imaged by widefield second harmonic microscopy
In biology, release of Ca$^{2+}$ ions in the cytosol is essential to trigger or control many cell functions. Calcium signaling acutely …
Maksim Eremchev, David Roesel, Chetan S Poojari, Aurélien Roux, Jochen Hub, Sylvie Roke
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Passive transport of Ca$^{2+}$ ions through lipid bilayers imaged by widefield second harmonic microscopy
Ion-Induced Transient Potential Fluctuations Facilitate Pore Formation and Cation Transport through Lipid Membranes
Unassisted ion transport through lipid membranes plays a crucial role in many cell functions without which life would not be possible, …
David Roesel, Maksim Eremchev, Chetan S Poojari, Jochen Hub, Sylvie Roke
PDF Cite DOI Supplement arXiv
Ion-Induced Transient Potential Fluctuations Facilitate Pore Formation and Cation Transport through Lipid Membranes
A round-robin approach provides a detailed assessment of biomolecular small-angle scattering data reproducibility and yields consensus curves for benchmarking
Through an expansive international effort that involved data collection on 12 small-angle X-ray scattering (SAXS) and four small-angle …
Jill Trewhella, Patrice Vachette, Jan Bierma, Clement Blanchet, Emre Brookes, Srinivas Chakravarthy, Leonie Chatzimagas, Thomas E. Cleveland IV, 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 Hub, Greg L. Hura, Thomas C. Irving, Cy Michael Jeffries, Cheol Jeong, Nigel Kirby, Susan Krueger, Anne Martel, Tsutomu Matsui, Na Li, J. 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
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A round-robin approach provides a detailed assessment of biomolecular small-angle scattering data reproducibility and yields consensus curves for benchmarking