Hub JS - Search Results

1

Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation.

Hub JS, Kubitzki MB, de Groot BL. Hub JS, et al. PLoS Comput Biol. 2010 May 6;6(5):e1000774. doi: 10.1371/journal.pcbi.1000774. PLoS Comput Biol. 2010. PMID: 20463873 Free PMC article.

2

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.

3

Predicting solution scattering patterns with explicit-solvent molecular simulations.

Chatzimagas L, Hub JS. Chatzimagas L, et al. Among authors: hub js. Methods Enzymol. 2022;677:433-456. doi: 10.1016/bs.mie.2022.08.035. Epub 2022 Nov 7. Methods Enzymol. 2022. PMID: 36410959

4

Experiment-guided molecular simulations define a heterogeneous structural ensemble for the PTPN11 tandem SH2 domains.

Marasco M, Kirkpatrick J, Carlomagno T, Hub JS, Anselmi M. Marasco M, et al. Among authors: hub js. Chem Sci. 2023 May 4;14(21):5743-5755. doi: 10.1039/d3sc00746d. eCollection 2023 May 31. Chem Sci. 2023. PMID: 37265738 Free PMC article.

5

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

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

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.

8

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

9

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.

10

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

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