Jochen S. Hub

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  • 2021 | Journal Article
    ​ ​Anselmi, Massimiliano, and Jochen S. Hub. "The loops of the N-SH2 binding cleft do not serve as allosteric switch in SHP2 activation​." ​Proceedings of the National Academy of Sciences, vol. 118, no. 17, ​2021, p. e2025107118​, ​doi: 10.1073/pnas.2025107118. 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Ivanović, Miloš T., et al. "Small-Angle X-ray Scattering Curves of Detergent Micelles: Effects of Asymmetry, Shape Fluctuations, Disorder, and Atomic Details​." ​The Journal of Physical Chemistry Letters, vol. 11, no. 3, ​2020, pp. 945​-951​, ​doi: 10.1021/acs.jpclett.9b03154. 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Panman, Matthijs R., et al. "Observing the Structural Evolution in the Photodissociation of Diiodomethane with Femtosecond Solution X-Ray Scattering​." ​Physical Review Letters, vol. 125, no. 22, ​2020, , ​doi: 10.1103/PhysRevLett.125.226001. 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​Anselmi, Massimiliano, and Jochen S. Hub. "An allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase​." ​Scientific Reports, vol. 10, no. 1, ​2020, , ​doi: 10.1038/s41598-020-75409-7. 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Chen, Po-chia, et al. "Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics Simulations​." ​Journal of Chemical Theory and Computation, vol. 15, no. 8, ​2019, pp. 4687​-4698​, ​doi: 10.1021/acs.jctc.9b00292. 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Hermann, Markus R., and 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, vol. 15, no. 9, ​2019, pp. 5103​-5115​, ​doi: 10.1021/acs.jctc.9b00338. 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Ivanović, Miloš T., et al. "Quantifying the influence of the ion cloud on SAXS profiles of charged proteins​." ​Physical Chemistry Chemical Physics, vol. 20, no. 41, ​2018, pp. 26351​-26361​, ​doi: 10.1039/C8CP03080D. 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Awasthi, Neha, et al. "Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes​." ​ACS biomaterials science & engineering, vol. 5, no. 2, ​2018, pp. 780​-794​, ​doi: 10.1021/acsbiomaterials.8b01495. 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Dias Mirandela, Gaëtan, et al. "Merging In-Solution X-ray and Neutron Scattering Data Allows Fine Structural Analysis of Membrane–Protein Detergent Complexes​." ​The Journal of Physical Chemistry Letters, vol. 9, no. 14, ​2018, pp. 3910​-3914​, ​doi: 10.1021/acs.jpclett.8b01598. 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Atkovska, Kalina, et al. "Rationalizing Steroid Interactions with Lipid Membranes: Conformations, Partitioning, and Kinetics​." ​ACS central science, vol. 4, no. 9, ​2018, pp. 1155​-1165​, ​doi: 10.1021/acscentsci.8b00332. 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Ting, Christina L., et al. "Metastable Prepores in Tension-Free Lipid Bilayers​." ​Physical Review Letters, vol. 120, no. 12, ​2018, , ​doi: 10.1103/PhysRevLett.120.128103. 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Hub, Jochen S. "Interpreting solution X-ray scattering data using molecular simulations​." ​Current Opinion in Structural Biology, vol. 49, ​2018, pp. 18​-26​, ​doi: 10.1016/j.sbi.2017.11.002. 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Ivanović, Miloš T., et al. "Temperature-Dependent Atomic Models of Detergent Micelles Refined against Small-Angle X-Ray Scattering Data​." ​Angewandte Chemie International Edition, vol. 57, no. 20, ​2018, pp. 5635​-5639​, ​doi: 10.1002/anie.201713303. 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Ariz-Extreme, Igor, and Jochen S. Hub. "Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM​." ​The Journal of Physical Chemistry B, vol. 121, no. 7, ​2017, pp. 1506​-1519​, ​doi: 10.1021/acs.jpcb.6b11279. 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Guardado-Calvo, P., et al. "A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target membrane insertion​." ​Science, vol. 358, no. 6363, ​2017, pp. 663​-667​, ​doi: 10.1126/science.aal2712. 
    ​Details  DOI 
  • 2016 | Conference Abstract
    ​ ​Awasthi, Neha, and Jochen S. Hub. "On the Transition Region of Transmembrane Pores​." ​Biophysical Journal, vol. 110, no. 3, ​2016, p. 584a​. ​doi: 10.1016/j.bpj.2015.11.3123. 
    ​Details  DOI  WoS 
  • 2014 | Journal Article | Research Paper
    ​ ​Hub, Jochen S., et al. "Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge​." ​Journal of Chemical Theory and Computation, vol. 10, no. 1, ​2014, pp. 381​-390​, ​doi: 10.1021/ct400626b. 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article | Research Paper | 
    ​ ​Krivobokova, Tatyana, et al. "Partial Least-Squares Functional Mode Analysis: Application to the Membrane Proteins AQP1, Aqy1, and CLC-ec1​." ​Biophysical Journal, vol. 103, no. 4, ​2012, pp. 786​-796​, ​doi: 10.1016/j.bpj.2012.07.022. 
    ​Details  DOI  PMID  PMC  WoS 
  • 2011 | Journal Article
    ​ ​Hub, Jochen S., and Bert L. de Groot. "Comment on “Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory”​." ​The Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol. 115, no. 25, ​2011, pp. 8364​-8366​, ​doi: 10.1021/jp2022242. 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Aponte-Santamaría, Camilo, Jochen S. Hub, and Bert L. de Groot. "Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin​." ​Physical Chemistry, Chemical Physics, vol. 12, no. 35, ​2010, p. 10246​, ​doi: 10.1039/c004384m. 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Hub, Jochen S., et al. "Potentials of Mean Force and Permeabilities for Carbon Dioxide, Ammonia, and Water Flux across a Rhesus Protein Channel and Lipid Membranes​." ​Journal of the American Chemical Society, vol. 132, no. 38, ​2010, pp. 13251​-13263​, ​doi: 10.1021/ja102133x. 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Hub, Jochen S., David Van der Spoel, and Bert L. de Groot. "Detection of Functional Modes in Protein Dynamics​." ​Biophysical Journal, vol. 98, no. 3, ​2010, p. 566a​, ​doi: 10.1016/j.bpj.2009.12.3071. 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Hub, Jochen S., Marcus B. Kubitzki, and Bert L. de Groot. "Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation​." ​PLoS Computational Biology, vol. 6, no. 5, ​2010, p. e1000774​, ​doi: 10.1371/journal.pcbi.1000774. 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Hub, Jochen S., Bert L. de Groot, and David van der Spoel. "g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates​." ​Journal of Chemical Theory and Computation, vol. 6, no. 12, ​2010, pp. 3713​-3720​, ​doi: 10.1021/ct100494z. 
    ​Details  DOI 
  • 2010 | Journal Article | Research Paper
    ​ ​Hub, Jochen S., et al. "Voltage-Regulated Water Flux through Aquaporin Channels In Silico​." ​Biophysical Journal, vol. 99, no. 12, ​2010, pp. L97​-L99​, ​doi: 10.1016/j.bpj.2010.11.003. 
    ​Details  DOI  PMID  PMC  WoS 
  • 2009 | Journal Article
    ​ ​Hub, Jochen S., and Bert L. de Groot. "Detection of Functional Modes in Protein Dynamics​." ​PLoS Computational Biology, vol. 5, no. 8, ​2009, p. e1000480​, ​doi: 10.1371/journal.pcbi.1000480. 
    ​Details  DOI 
  • 2009 | Journal Article
    ​ ​Reinhard, F., et al. "g_permute: Permutation-reduced phase space density compaction​." ​Computer Physics Communications, vol. 180, no. 3, ​2009, pp. 455​-458​, ​doi: 10.1016/j.cpc.2008.10.018. 
    ​Details  DOI 
  • 2008 | Book Chapter
    ​ ​Hub, Jochen S., Helmut Grubmüller, and Bert L. de Groot. "Dynamics and Energetics of Permeation Through Aquaporins. What Do We Learn from Molecular Dynamics Simulations?​." ​Aquaporins, edited by E. Beitz, ​Springer Nature, ​2008, pp. 57​-76​. ​​Handbook of Experimental Pharmacology 190. doi: 10.1007/978-3-540-79885-9_3. 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Portella, Guillem, et al. "Not Only Enthalpy: Large Entropy Contribution to Ion Permeation Barriers in Single-File Channels​." ​Biophysical Journal, vol. 95, no. 5, ​2008, pp. 2275​-2282​, ​doi: 10.1529/biophysj.108.130609. 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Hub, J. S., and B. L. de Groot. "Mechanism of selectivity in aquaporins and aquaglyceroporins​." ​Proceedings of the National Academy of Sciences of the United States of America, vol. 105, no. 4, ​2008, pp. 1198​-1203​, ​doi: 10.1073/pnas.0707662104. 
    ​Details  DOI 
  • 2008 | Journal Article | Research Paper | 
    ​ ​Mueller, E. Matthias, et al. "Is TEA an inhibitor for human aquaporin-1?​." ​Pflügers Archiv European Journal of Physiology, vol. 456, no. 4, ​2008, pp. 663​-669​, ​doi: 10.1007/s00424-007-0422-0. 
    ​Details  DOI  PMID  PMC  WoS 
  • 2007 | Journal Article | Research Paper
    ​ ​Hub, Jochen S., et al. "Short-range order and collective dynamics of DMPC bilayers: A comparison between molecular dynamics simulations, X-ray, and neutron scattering experiments​." ​Biophysical Journal, vol. 93, no. 9, ​2007, pp. 3156​-3168​, ​doi: 10.1529/biophysj.107.104885. 
    ​Details  DOI  PMID  PMC  WoS 
  • 2006 | Journal Article
    ​ ​Hub, Jochen S., and Bert L. de Groot. "Does CO2 Permeate through Aquaporin-1?​." ​Biophysical Journal, vol. 91, no. 3, ​2006, pp. 842​-848​, ​doi: 10.1529/biophysj.106.081406. 
    ​Details  DOI 
  • 2006 | Journal Article | Research Paper
    ​ ​Takamori, Shigeo, et al. "Molecular anatomy of a trafficking organelle​." ​Cell, vol. 127, no. 4, ​2006, pp. 831​-846​, ​doi: 10.1016/j.cell.2006.10.030. 
    ​Details  DOI  PMID  PMC  WoS 

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