Author Hub, Jochen S.

• 2012 | Journal Article
  ​ ​Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes​
  Wennberg, C. L.; van der Spoel, D. & Hub, J. S.​ (2012) 
  Journal of the American Chemical Society, 134(11) pp. 5351​-5361​.​ DOI: https://doi.org/10.1021/ja211929h 
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• 2013 | Conference Abstract
  ​ ​Selectivity mechanism of FNT channels by potentials of mean force calculations​
  Atkovska, K. & Hub, J. S.​ (2013)
  European Biophysics Journal, 42 ​9th European-Biophysical-Societies-Association Congress​, Lisbon, PORTUGAL.
  New york​: Springer.
  ​Details  WoS 

• 2013 | Conference Abstract
  ​ ​Local Micro-Partition Coefficients Govern Solute Permeability of Cholesterol-Containing Membranes​
  Zocher, F.; Wennberg, C. L.; Pohl, P. & Hub, J. S.​ (2013)
  Biophysical Journal, 104(2) ​57th Annual Meeting of the Biophysical-Society​, Philadelphia, PA.
  Cambridge​: Cell Press.
  ​Details  WoS 

• 2013 | Conference Abstract
  ​ ​Local micro-partition coefficients govern solute permeability of cholesterol-containing membranes​
  Zocher, F.; Wennberg, L.; van der Spoel, D.; Pohl, P. & Hub, J. S.​ (2013)
  European Biophysics Journal, 42 ​9th European-Biophysical-Societies-Association Congress​, Lisbon, PORTUGAL.
  New york​: Springer.
  ​Details  WoS 

• 2013 | Conference Abstract
  ​ ​Unexpected Effects of Cholesterol on Membrane Permeability​
  Wennberg, C. L.; Zocher, F.; van der Spoel, D.; Pohl, P. & Hub, J. S.​ (2013)
  Biophysical Journal, 104(2) pp. 192A​-193A. ​57th Annual Meeting of the Biophysical-Society​, Philadelphia, PA.
  Cambridge​: Cell Press.
  ​Details  WoS 

• 2013 | Journal Article
  ​ ​Local Partition Coefficients Govern Solute Permeability of Cholesterol-Containing Membranes​
  Zocher, F.; van der Spoel, D.; Pohl, P. & Hub, J. S.​ (2013) 
  Biophysical Journal, 105(12) pp. 2760​-2770​.​ DOI: https://doi.org/10.1016/j.bpj.2013.11.003 
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• 2014 | Journal Article
  ​ ​Thermodynamics of hydronium and hydroxide surface solvation​
  Hub, J. S.; Wolf, M. G.; Caleman, C.; van Maaren, P. J.; Groenhof, G. & van der Spoel, D.​ (2014) 
  Chemical Science, 5(5) pp. 1745​-1749​.​ DOI: https://doi.org/10.1039/c3sc52862f 
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• 2014 | Journal Article
  ​ ​Validating Solution Ensembles from Molecular Dynamics Simulation by Wide-Angle X-ray Scattering Data​
  Chen, P.-c. & Hub, J. S.​ (2014) 
  Biophysical Journal, 107(2) pp. 435​-447​.​ DOI: https://doi.org/10.1016/j.bpj.2014.06.006 
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• 2014 | Journal Article
  ​ ​CO2 and O-2 Distribution in Rubisco Suggests the Small Subunit Functions as a CO2 Reservoir​
  van Lun, M.; Hub, J. S.; van der Spoel, D. & Andersson, I.​ (2014) 
  Journal of the American Chemical Society, 136(8) pp. 3165​-3171​.​ DOI: https://doi.org/10.1021/ja411579b 
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• 2015 | Conference Abstract
  ​ ​Energetics and Mechanism of Permeation across FNT Channels​
  Atkovska, K. & Hub, J. S.​ (2015)
  Biophysical Journal, 108(2) ​59th Annual Meeting of the Biophysical-Society​, Baltimore, MD.
  Cambridge​: Cell Press.
  ​Details  WoS 

• 2015 | Journal Article
  ​ ​Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics (vol 143, 104108, 2015)​
  Brinkmann, L. U. L. & Hub, J. S.​ (2015) 
  The Journal of Chemical Physics, 143(12) art. 129901​.​ DOI: https://doi.org/10.1063/1.4932060 
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• 2015 | Conference Abstract
  ​ ​Implementing solution X-ray scattering data as active constraints in MD simulations​
  Chen, P.-C. & Hub, J. S.​ (2015)
  European Biophysics Journal, 44 ​10th European-Biophysical-Societies-Association (EBSA) European Biophysics Congress​, Dresden, GERMANY.
  New york​: Springer.
  ​Details  WoS 

• 2015 | Conference Abstract
  ​ ​Interpretation of Solution X-ray scattering Data by Explicit-Solvent Molecular Dynamics​
  Chen, P.-C.; Brinkmann, L.; Knight, C. J. & Hub, J. S.​ (2015)
  European Biophysics Journal, 44 ​10th European-Biophysical-Societies-Association (EBSA) European Biophysics Congress​, Dresden, GERMANY.
  New york​: Springer.
  ​Details  WoS 

• 2015 | Conference Abstract
  ​ ​Free Energies for Trans-Membrane Pore Formation in the Presence of Arginine-Rich Peptides from Molecular Dynamics Simulations​
  Awasthi, N. & Hub, J. S.​ (2015)
  Biophysical Journal, 108(2) ​59th Annual Meeting of the Biophysical-Society​, Baltimore, MD.
  Cambridge​: Cell Press.
  ​Details  WoS 

• 2015 | Conference Abstract
  ​ ​Interpretation of Solution X-Ray Scattering Data by Molecular Dynamics​
  Chen, P.-c.; Brinkmann, L. & Hub, J. S.​ (2015)
  Biophysical Journal, 108(2) 
  Cambridge​: Cell Press.
  ​Details  WoS 

• 2015 | Journal Article
  ​ ​Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics​
  Brinkmann, L. U. L. & Hub, J. S.​ (2015) 
  The Journal of Chemical Physics, 143(10) art. 104108​.​ DOI: https://doi.org/10.1063/1.4930013 
  ​Details  DOI  PMID  PMC  WoS 

• 2015 | Journal Article
  ​ ​Interpretation of Solution X-Ray Scattering by Explicit-Solvent Molecular Dynamics​
  Chen, P.-c. & Hub, J. S.​ (2015) 
  Biophysical Journal, 108(10) pp. 2573​-2584​.​ DOI: https://doi.org/10.1016/j.bpj.2015.03.062 
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• 2015 | Journal Article
  ​ ​Structural Properties of Protein-Detergent Complexes from SAXS and MD Simulations​
  Chen, P.-c. & Hub, J. S.​ (2015) 
  The Journal of Physical Chemistry Letters, 6(24) pp. 5116​-5121​.​ DOI: https://doi.org/10.1021/acs.jpclett.5b02399 
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• 2015 | Journal Article | 
  ​ ​WAXSiS: a web server for the calculation of SAXS/WAXS curves based on explicit-solvent molecular dynamics​
  Knight, C. J. & Hub, J. S.​ (2015) 
  Nucleic Acids Research, 43(W1) pp. W225​-W230​.​ DOI: https://doi.org/10.1093/nar/gkv309 
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• 2015 | Journal Article
  ​ ​Quantifying Lateral lnhomogeneity of Cholesterol-Containing Membranes​
  Diaz-Tejada, C.; Ariz-Extreme, I.; Awasthi, N. & Hub, J. S.​ (2015) 
  The Journal of Physical Chemistry Letters, 6(23) pp. 4799​-4803​.​ DOI: https://doi.org/10.1021/acs.jpclett.5b02414 
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• 2015 | Journal Article
  ​ ​MemGen: a general web server for the setup of lipid membrane simulation systems​
  Knight, C. J. & Hub, J. S.​ (2015) 
  Bioinformatics, 31(17) pp. 2897​-2899​.​ DOI: https://doi.org/10.1093/bioinformatics/btv292 
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• 2016 | Journal Article
  ​ ​Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs​
  Nitschke, N.; Atkovska, K. & Hub, J. S.​ (2016) 
  The Journal of Chemical Physics, 145(12) art. 125101​.​ DOI: https://doi.org/10.1063/1.4963192 
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• 2016 | Journal Article
  ​ ​Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects​
  Awasthi, N. & Hub, J. S.​ (2016) 
  Journal of Chemical Theory and Computation, 12(7) pp. 3261​-3269​.​ DOI: https://doi.org/10.1021/acs.jctc.6b00369 
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• 2016 | Journal Article
  ​ ​Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin​
  Brinkmann, L. U. L. & Hub, J. S.​ (2016) 
  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113(38) pp. 10565​-10570​.​ DOI: https://doi.org/10.1073/pnas.1603539113 
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• 2016 | Journal Article | 
  ​ ​The Lipid Bilayer Provides a Site for Cortisone Crystallization at High Cortisone Concentrations​
  Alsop, R. J.; Khondker, A.; Hub, J. S. & Rheinstaedter, M. C.​ (2016) 
  Scientific Reports, 6 art. 22425​.​ DOI: https://doi.org/10.1038/srep22425 
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• 2017 | Journal Article
  ​ ​Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes​
  Hub, J. S. & Awasthi, N.​ (2017) 
  Journal of Chemical Theory and Computation, 13(5) pp. 2352​-2366​.​ DOI: https://doi.org/10.1021/acs.jctc.7b00106 
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• 2017 | Journal Article
  ​ ​Disentangling polydispersity in the PCNA-p15(PAF) complex, a disordered, transient and multivalent macromolecular assembly​
  Cordeiro, T. N.; Chen, P.-c.; De Biasio, A.; Sibille, N.; Blanco, F. J.; Hub, J. S. & Crehuet, R. et al.​ (2017) 
  Nucleic Acids Research, 45(3) pp. 1501​-1515​.​ DOI: https://doi.org/10.1093/nar/gkw1183 
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• 2017 | Journal Article | 
  ​ ​Energetics and mechanism of anion permeation across formate-nitrite transporters.​
  Atkovska, K. & Hub, J. S.​ (2017) 
  Scientific reports, 7(1) art. 12027​.​ DOI: https://doi.org/10.1038/s41598-017-11437-0 
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• 2017 | Journal Article | 
  ​ ​Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics.​
  Shevchuk, R. & Hub, J. S.​ (2017) 
  PLoS Computational Biology, 13(10) art. e1005800​.​ DOI: https://doi.org/10.1371/journal.pcbi.1005800 
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• 2018 | Journal Article | 
  ​ ​Assigning crystallographic electron densities with free energy calculations-The case of the fluoride channel Fluc.​
  Ariz-Extreme, I. & Hub, J. S.​ (2018) 
  PLOS ONE, 13(5) art. e0196751​.​ DOI: https://doi.org/10.1371/journal.pone.0196751 
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• 2020 | Book Chapter
  ​ ​Interpreting SAXS/WAXS Data with Explicit-Solvent Simulations: A Practical Guide​
  Hermann, M. R.& Hub, J. S.​ (2020)
  In:​Postis, Vincent L. G.; Goldman, Adrian​ (Eds.), Biophysics of Membrane Proteins : Methods and Protocols pp. 199​-215. ​New York, NY: ​Springer US. DOI: https://doi.org/10.1007/978-1-0716-0724-4_9 
  ​Details  DOI 

• 2021 | Journal Article | Research Paper | 
  ​ ​The structure of Prp2 bound to RNA and ADP-BeF 3 − reveals structural features important for RNA unwinding by DEAH-box ATPases​
  Hamann, F.; Zimmerningkat, L. C.; Becker, R. A.; Garbers, T. B.; Neumann, P.; Hub, J. S. & Ficner, R. ​ (2021) 
  Acta Crystallographica Section D Structural Biology, 77(4) pp. 496​-509​.​ DOI: https://doi.org/10.1107/S2059798321001194 
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• 2021 | Journal Article | 
  ​ ​How arginine derivatives alter the stability of lipid membranes: dissecting the roles of side chains, backbone and termini​
  Verbeek, S. F.; Awasthi, N.; Teiwes, N. K.; Mey, I.; Hub, J. S. & Janshoff, A.​ (2021) 
  European Biophysics Journal, 50(2) pp. 127​-142​.​ DOI: https://doi.org/10.1007/s00249-021-01503-x 
  ​Details  DOI 

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