Hub JS - Search Results

1

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.

2

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

3

Hydrophobin Bilayer as Water Impermeable Protein Membrane.

Nolle F, Starke LJ, Griffo A, Lienemann M, Jacobs K, Seemann R, Fleury JB, Hub JS, Hähl H. Nolle F, et al. Among authors: hub js. Langmuir. 2023 Oct 3;39(39):13790-13800. doi: 10.1021/acs.langmuir.3c01006. Epub 2023 Sep 19. Langmuir. 2023. PMID: 37726241 Free PMC article.

4

Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation.

Sousa CF, Becker RA, Lehr CM, Kalinina OV, Hub JS. Sousa CF, et al. Among authors: hub js. J Chem Theory Comput. 2023 Mar 28;19(6):1898-1907. doi: 10.1021/acs.jctc.2c01162. Epub 2023 Feb 28. J Chem Theory Comput. 2023. PMID: 36853966

5

Molecular simulations of DEAH-box helicases reveal control of domain flexibility by ligands: RNA, ATP, ADP, and G-patch proteins.

Becker RA, Hub JS. Becker RA, et al. Among authors: hub js. Biol Chem. 2023 May 31;404(8-9):867-879. doi: 10.1515/hsz-2023-0154. Print 2023 Jul 26. Biol Chem. 2023. PMID: 37253384 Free article.

6

Equivalence of Charge Imbalance and External Electric Fields during Free Energy Calculations of Membrane Electroporation.

Kasparyan G, Hub JS. Kasparyan G, et al. Among authors: hub js. J Chem Theory Comput. 2023 May 9;19(9):2676-2683. doi: 10.1021/acs.jctc.3c00065. Epub 2023 Apr 13. J Chem Theory Comput. 2023. PMID: 37052575

7

Ion-Induced Transient Potential Fluctuations Facilitate Pore Formation and Cation Transport through Lipid Membranes.

Roesel D, Eremchev M, Poojari CS, Hub JS, Roke S. Roesel D, et al. Among authors: hub js. J Am Chem Soc. 2022 Dec 28;144(51):23352-23357. doi: 10.1021/jacs.2c08543. Epub 2022 Dec 15. J Am Chem Soc. 2022. PMID: 36521841 Free PMC article.

8

Scrutinizing the protein hydration shell from molecular dynamics simulations against consensus small-angle scattering data.

Linse JB, Hub JS. Linse JB, et al. Among authors: hub js. Commun Chem. 2023 Dec 12;6(1):272. doi: 10.1038/s42004-023-01067-1. Commun Chem. 2023. PMID: 38086909 Free PMC article.

9

Revealing Allostery in PTPN11 SH2 Domains from MD Simulations.

Anselmi M, Hub JS. Anselmi M, et al. Among authors: hub js. Methods Mol Biol. 2023;2705:59-75. doi: 10.1007/978-1-0716-3393-9_4. Methods Mol Biol. 2023. PMID: 37668969

10

Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions.

Becker RA, Hub JS. Becker RA, et al. Among authors: hub js. Commun Biol. 2023 Apr 7;6(1):379. doi: 10.1038/s42003-023-04751-z. Commun Biol. 2023. PMID: 37029280 Free PMC article.

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