Hub JS - Search Results

1

Converging PMF Calculations of Antibiotic Permeation across an Outer Membrane Porin with Subkilocalorie per Mole Accuracy.

Lapierre J, Hub JS. Lapierre J, et al. Among authors: hub js. J Chem Inf Model. 2023 Aug 28;63(16):5319-5330. doi: 10.1021/acs.jcim.3c00880. Epub 2023 Aug 10. J Chem Inf Model. 2023. PMID: 37560945

2

Dynamics and energetics of permeation through aquaporins. What do we learn from molecular dynamics simulations?

Hub JS, Grubmüller H, de Groot BL. Hub JS, et al. Handb Exp Pharmacol. 2009;(190):57-76. doi: 10.1007/978-3-540-79885-9_3. Handb Exp Pharmacol. 2009. PMID: 19096772 Review.

3

Voltage-regulated water flux through aquaporin channels in silico.

Hub JS, Aponte-Santamaría C, Grubmüller H, de Groot BL. Hub JS, et al. Biophys J. 2010 Dec 15;99(12):L97-9. doi: 10.1016/j.bpj.2010.11.003. Biophys J. 2010. PMID: 21156125 Free PMC article.

4

Structural Properties of Protein-Detergent Complexes from SAXS and MD Simulations.

Chen PC, Hub JS. Chen PC, et al. Among authors: hub js. J Phys Chem Lett. 2015 Dec 17;6(24):5116-21. doi: 10.1021/acs.jpclett.5b02399. Epub 2015 Dec 9. J Phys Chem Lett. 2015. PMID: 26637017

5

Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics.

Shevchuk R, Hub JS. Shevchuk R, et al. Among authors: hub js. PLoS Comput Biol. 2017 Oct 18;13(10):e1005800. doi: 10.1371/journal.pcbi.1005800. eCollection 2017 Oct. PLoS Comput Biol. 2017. PMID: 29045407 Free PMC article.

6

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.

Caleman C, van Maaren PJ, Hong M, Hub JS, Costa LT, van der Spoel D. Caleman C, et al. Among authors: hub js. J Chem Theory Comput. 2012 Jan 10;8(1):61-74. doi: 10.1021/ct200731v. Epub 2011 Dec 7. J Chem Theory Comput. 2012. PMID: 22241968 Free PMC article.

7

Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin.

Brinkmann LU, Hub JS. Brinkmann LU, et al. Among authors: hub js. Proc Natl Acad Sci U S A. 2016 Sep 20;113(38):10565-70. doi: 10.1073/pnas.1603539113. Epub 2016 Sep 6. Proc Natl Acad Sci U S A. 2016. PMID: 27601659 Free PMC article.

8

Interpreting solution X-ray scattering data using molecular simulations.

Hub JS. Hub JS. Curr Opin Struct Biol. 2018 Apr;49:18-26. doi: 10.1016/j.sbi.2017.11.002. Epub 2017 Nov 21. Curr Opin Struct Biol. 2018. PMID: 29172147 Review.

9

Not only enthalpy: large entropy contribution to ion permeation barriers in single-file channels.

Portella G, Hub JS, Vesper MD, de Groot BL. Portella G, et al. Among authors: hub js. Biophys J. 2008 Sep;95(5):2275-82. doi: 10.1529/biophysj.108.130609. Epub 2008 May 30. Biophys J. 2008. PMID: 18515367 Free PMC article.

10

Quantifying Lateral Inhomogeneity of Cholesterol-Containing Membranes.

Díaz-Tejada C, Ariz-Extreme I, Awasthi N, Hub JS. Díaz-Tejada C, et al. Among authors: hub js. J Phys Chem Lett. 2015 Dec 3;6(23):4799-803. doi: 10.1021/acs.jpclett.5b02414. Epub 2015 Nov 20. J Phys Chem Lett. 2015. PMID: 26575955

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