Jochen S. Hub

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  • 2021 | Journal Article
    ​ ​The loops of the N-SH2 binding cleft do not serve as allosteric switch in SHP2 activation​
    Anselmi, M. & Hub, J. S. ​ (2021) 
    Proceedings of the National Academy of Sciences, 118(17) pp. e2025107118​.​ DOI: https://doi.org/10.1073/pnas.2025107118 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Small-Angle X-ray Scattering Curves of Detergent Micelles: Effects of Asymmetry, Shape Fluctuations, Disorder, and Atomic Details​
    Ivanović, M. T.; Hermann, M. R.; Wójcik, M.; Pérez, J.   & Hub, J. S. ​ (2020) 
    The Journal of Physical Chemistry Letters, 11(3) pp. 945​-951​.​ DOI: https://doi.org/10.1021/acs.jpclett.9b03154 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Observing the Structural Evolution in the Photodissociation of Diiodomethane with Femtosecond Solution X-Ray Scattering​
    Panman, M. R.; Biasin, E.; Berntsson, O.; Hermann, M.; Niebling, S.; Hughes, A. J. & Kübel, J. et al.​ (2020) 
    Physical Review Letters, 125(22).​ DOI: https://doi.org/10.1103/PhysRevLett.125.226001 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase​
    Anselmi, M. & Hub, J. S. ​ (2020) 
    Scientific Reports, 10(1).​ DOI: https://doi.org/10.1038/s41598-020-75409-7 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics Simulations​
    Chen, P.-c.; Shevchuk, R.; Strnad, F. M.; Lorenz, C.; Karge, L.; Gilles, R. & Stadler, A. M. et al.​ (2019) 
    Journal of Chemical Theory and Computation, 15(8) pp. 4687​-4698​.​ DOI: https://doi.org/10.1021/acs.jctc.9b00292 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​SAXS-Restrained Ensemble Simulations of Intrinsically Disordered Proteins with Commitment to the Principle of Maximum Entropy​
    Hermann, M. R. & Hub, J. S. ​ (2019) 
    Journal of Chemical Theory and Computation, 15(9) pp. 5103​-5115​.​ DOI: https://doi.org/10.1021/acs.jctc.9b00338 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Quantifying the influence of the ion cloud on SAXS profiles of charged proteins​
    Ivanović, M. T.; Bruetzel, L. K.; Shevchuk, R.; Lipfert, J. & Hub, J. S. ​ (2018) 
    Physical Chemistry Chemical Physics, 20(41) pp. 26351​-26361​.​ DOI: https://doi.org/10.1039/C8CP03080D 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes​
    Awasthi, N.; Kopec, W.; Wilkosz, N.; Jamróz, D.; Hub, J. S. ; Zatorska, M. & Petka, R. et al.​ (2018) 
    ACS biomaterials science & engineering, 5(2) pp. 780​-794​.​ DOI: https://doi.org/10.1021/acsbiomaterials.8b01495 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Merging In-Solution X-ray and Neutron Scattering Data Allows Fine Structural Analysis of Membrane–Protein Detergent Complexes​
    Dias Mirandela, G.; Tamburrino, G.; Ivanović, M. T.; Strnad, F. M.; Byron, O.; Rasmussen, T. & Hoskisson, P. A. et al.​ (2018) 
    The Journal of Physical Chemistry Letters, 9(14) pp. 3910​-3914​.​ DOI: https://doi.org/10.1021/acs.jpclett.8b01598 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Rationalizing Steroid Interactions with Lipid Membranes: Conformations, Partitioning, and Kinetics​
    Atkovska, K.; Klingler, J.; Oberwinkler, J.; Keller, S. & Hub, J. S. ​ (2018) 
    ACS central science, 4(9) pp. 1155​-1165​.​ DOI: https://doi.org/10.1021/acscentsci.8b00332 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Metastable Prepores in Tension-Free Lipid Bilayers​
    Ting, C. L.; Awasthi, N.; Müller, M.   & Hub, J. S. ​ (2018) 
    Physical Review Letters, 120(12).​ DOI: https://doi.org/10.1103/PhysRevLett.120.128103 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Interpreting solution X-ray scattering data using molecular simulations​
    Hub, J. S ​ (2018) 
    Current Opinion in Structural Biology, 49 pp. 18​-26​.​ DOI: https://doi.org/10.1016/j.sbi.2017.11.002 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Temperature-Dependent Atomic Models of Detergent Micelles Refined against Small-Angle X-Ray Scattering Data​
    Ivanović, M. T.; Bruetzel, L. K.; Lipfert, J. & Hub, J. S. ​ (2018) 
    Angewandte Chemie International Edition, 57(20) pp. 5635​-5639​.​ DOI: https://doi.org/10.1002/anie.201713303 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM​
    Ariz-Extreme, I. & Hub, J. S. ​ (2017) 
    The Journal of Physical Chemistry B, 121(7) pp. 1506​-1519​.​ DOI: https://doi.org/10.1021/acs.jpcb.6b11279 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target membrane insertion​
    Guardado-Calvo, P.; Atkovska, K.; Jeffers, S. A.; Grau, N.; Backovic, M.; Pérez-Vargas, J. & de Boer, S. M. et al.​ (2017) 
    Science, 358(6363) pp. 663​-667​.​ DOI: https://doi.org/10.1126/science.aal2712 
    ​Details  DOI 
  • 2016 | Conference Abstract
    ​ ​On the Transition Region of Transmembrane Pores​
    Awasthi, N. & Hub, J. S. ​ (2016)
    Biophysical Journal, 110(3) p. 584a. ​60th Annual Meeting of the Biophysical-Society​, Los Angeles, CA.
    Cambridge​: Cell Press. DOI: https://doi.org/10.1016/j.bpj.2015.11.3123 
    ​Details  DOI  WoS 
  • 2014 | Journal Article | Research Paper
    ​ ​Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge​
    Hub, J. S. ; Groot, B. L. de ; Grubmüller, H.   & Groenhof, G. ​ (2014) 
    Journal of Chemical Theory and Computation, 10(1) pp. 381​-390​.​ DOI: https://doi.org/10.1021/ct400626b 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article | Research Paper | 
    ​ ​Partial Least-Squares Functional Mode Analysis: Application to the Membrane Proteins AQP1, Aqy1, and CLC-ec1​
    Krivobokova, T. ; Briones, R. ; Hub, J. S. ; Munk, A.   & Groot, B. L. de ​ (2012) 
    Biophysical Journal, 103(4) pp. 786​-796​.​ DOI: https://doi.org/10.1016/j.bpj.2012.07.022 
    ​Details  DOI  PMID  PMC  WoS 
  • 2011 | Journal Article
    ​ ​Comment on “Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory”​
    Hub, J. S.   & de Groot, B. L. ​ (2011) 
    The Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 115(25) pp. 8364​-8366​.​ DOI: https://doi.org/10.1021/jp2022242 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin​
    Aponte-Santamaría, C.; Hub, J. S.   & de Groot, B. L. ​ (2010) 
    Physical Chemistry, Chemical Physics, 12(35) pp. 10246​.​ DOI: https://doi.org/10.1039/c004384m 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Potentials of Mean Force and Permeabilities for Carbon Dioxide, Ammonia, and Water Flux across a Rhesus Protein Channel and Lipid Membranes​
    Hub, J. S. ; Winkler, F. K.; Merrick, M. & de Groot, B. L. ​ (2010) 
    Journal of the American Chemical Society, 132(38) pp. 13251​-13263​.​ DOI: https://doi.org/10.1021/ja102133x 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Detection of Functional Modes in Protein Dynamics​
    Hub, J. S. ; Van der Spoel, D. & de Groot, B. L. ​ (2010) 
    Biophysical Journal, 98(3) pp. 566a​.​ DOI: https://doi.org/10.1016/j.bpj.2009.12.3071 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation​
    Hub, J. S. ; Kubitzki, M. B. & de Groot, B. L. ​ (2010) 
    PLoS Computational Biology, 6(5) pp. e1000774​.​ DOI: https://doi.org/10.1371/journal.pcbi.1000774 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates​
    Hub, J. S. ; de Groot, B. L.   & van der Spoel, D.​ (2010) 
    Journal of Chemical Theory and Computation, 6(12) pp. 3713​-3720​.​ DOI: https://doi.org/10.1021/ct100494z 
    ​Details  DOI 
  • 2010 | Journal Article | Research Paper
    ​ ​Voltage-Regulated Water Flux through Aquaporin Channels In Silico​
    Hub, J. S. ; Aponte-Santamaria, C.; Grubmüller, H.   & Groot, B. L. de ​ (2010) 
    Biophysical Journal, 99(12) pp. L97​-L99​.​ DOI: https://doi.org/10.1016/j.bpj.2010.11.003 
    ​Details  DOI  PMID  PMC  WoS 
  • 2009 | Journal Article
    ​ ​Detection of Functional Modes in Protein Dynamics​
    Hub, J. S.   & de Groot, B. L. ​ (2009) 
    PLoS Computational Biology, 5(8) pp. e1000480​.​ DOI: https://doi.org/10.1371/journal.pcbi.1000480 
    ​Details  DOI 
  • 2009 | Journal Article
    ​ ​g_permute: Permutation-reduced phase space density compaction​
    Reinhard, F. ; Lange, O. F.; Hub, J. S. ; Haas, J. & Grubmüller, H. ​ (2009) 
    Computer Physics Communications, 180(3) pp. 455​-458​.​ DOI: https://doi.org/10.1016/j.cpc.2008.10.018 
    ​Details  DOI 
  • 2008 | Book Chapter
    ​ ​Dynamics and Energetics of Permeation Through Aquaporins. What Do We Learn from Molecular Dynamics Simulations?​
    Hub, J. S. ; Grubmüller, H.  & Groot, B. L. de ​ (2008)
    In:​Beitz, E.​ (Ed.), Aquaporins pp. 57​-76. ​Heidelberg: ​Springer Nature. DOI: https://doi.org/10.1007/978-3-540-79885-9_3 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Not Only Enthalpy: Large Entropy Contribution to Ion Permeation Barriers in Single-File Channels​
    Portella, G.; Hub, J. S. ; Vesper, M. D. & de Groot, B. L. ​ (2008) 
    Biophysical Journal, 95(5) pp. 2275​-2282​.​ DOI: https://doi.org/10.1529/biophysj.108.130609 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Mechanism of selectivity in aquaporins and aquaglyceroporins​
    Hub, J. S.   & de Groot, B. L. ​ (2008) 
    Proceedings of the National Academy of Sciences of the United States of America, 105(4) pp. 1198​-1203​.​ DOI: https://doi.org/10.1073/pnas.0707662104 
    ​Details  DOI 
  • 2008 | Journal Article | Research Paper | 
    ​ ​Is TEA an inhibitor for human aquaporin-1?​
    Mueller, E. M.; Hub, J. S. ; Grubmüller, H.   & Groot, B. L. de ​ (2008) 
    Pflügers Archiv European Journal of Physiology, 456(4) pp. 663​-669​.​ DOI: https://doi.org/10.1007/s00424-007-0422-0 
    ​Details  DOI  PMID  PMC  WoS 
  • 2007 | Journal Article | Research Paper
    ​ ​Short-range order and collective dynamics of DMPC bilayers: A comparison between molecular dynamics simulations, X-ray, and neutron scattering experiments​
    Hub, J. S. ; Salditt, T. ; Rheinstädter, M. C. & Groot, B. L. de ​ (2007) 
    Biophysical Journal, 93(9) pp. 3156​-3168​.​ DOI: https://doi.org/10.1529/biophysj.107.104885 
    ​Details  DOI  PMID  PMC  WoS 
  • 2006 | Journal Article
    ​ ​Does CO2 Permeate through Aquaporin-1?​
    Hub, J. S.   & de Groot, B. L. ​ (2006) 
    Biophysical Journal, 91(3) pp. 842​-848​.​ DOI: https://doi.org/10.1529/biophysj.106.081406 
    ​Details  DOI 
  • 2006 | Journal Article | Research Paper
    ​ ​Molecular anatomy of a trafficking organelle​
    Takamori, S.; Holt, M. ; Stenius, K.; Lemke, E. A.; Gronborg, M.; Riedel, D.   & Urlaub, H.  et al.​ (2006) 
    Cell, 127(4) pp. 831​-846​.​ DOI: https://doi.org/10.1016/j.cell.2006.10.030 
    ​Details  DOI  PMID  PMC  WoS 

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