Hernandez R - Search Results

1

Tertiary Plasticity Drives the Efficiency of Enterocin 7B Interactions with Lipid Membranes.

Zhuang Y, Quirk S, Stover ER, Bureau HR, Allen CR, Hernandez R. Zhuang Y, et al. Among authors: hernandez r. J Phys Chem B. 2024 Mar 7;128(9):2100-2113. doi: 10.1021/acs.jpcb.3c08199. Epub 2024 Feb 27. J Phys Chem B. 2024. PMID: 38412510 Free PMC article.

2

Dihedral-angle information entropy as a gauge of secondary structure propensity.

Zhong S, Moix JM, Quirk S, Hernandez R. Zhong S, et al. Among authors: hernandez r. Biophys J. 2006 Dec 1;91(11):4014-23. doi: 10.1529/biophysj.106.089243. Epub 2006 Sep 15. Biophys J. 2006. PMID: 16980371 Free PMC article.

3

A spectroscopic and computational exploration of the cybotactic region of gas-expanded liquids: methanol and acetone.

Gohres JL, Kitchens CL, Hallett JP, Popov AV, Hernandez R, Liotta CL, Eckert CA. Gohres JL, et al. Among authors: hernandez r. J Phys Chem B. 2008 Apr 17;112(15):4666-73. doi: 10.1021/jp077552p. Epub 2008 Mar 22. J Phys Chem B. 2008. PMID: 18358022

4

Effects of solute structure on local solvation and solvent interactions: results from UV/vis spectroscopy and molecular dynamics simulations.

Gohres JL, Shukla CL, Popov AV, Hernandez R, Liotta CL, Eckert CA. Gohres JL, et al. Among authors: hernandez r. J Phys Chem B. 2008 Nov 27;112(47):14993-8. doi: 10.1021/jp806135s. J Phys Chem B. 2008. PMID: 18975884

5

De novo identification of binding sequences for antibody replacement molecules.

Quirk S, Zhong S, Hernandez R. Quirk S, et al. Among authors: hernandez r. Proteins. 2009 Aug 15;76(3):693-705. doi: 10.1002/prot.22382. Proteins. 2009. PMID: 19274738

6

Adaptive steered molecular dynamics: validation of the selection criterion and benchmarking energetics in vacuum.

Ozer G, Quirk S, Hernandez R. Ozer G, et al. Among authors: hernandez r. J Chem Phys. 2012 Jun 7;136(21):215104. doi: 10.1063/1.4725183. J Chem Phys. 2012. PMID: 22697572

In this study, the recently developed adaptive steered molecular dynamics (ASMD) algorithm [G. Ozer, E. Valeev, S. Quirk, and R. Hernandez, J. Chem. Theory Comput. 6, 3026 (2010)] is used to reproduce the PMF of the unraveling of decaalanine in vacuum by averaging o …

In this study, the recently developed adaptive steered molecular dynamics (ASMD) algorithm [G. Ozer, E. Valeev, S. Quirk, and R. H …

7

Multiple branched adaptive steered molecular dynamics.

Ozer G, Keyes T, Quirk S, Hernandez R. Ozer G, et al. Among authors: hernandez r. J Chem Phys. 2014 Aug 14;141(6):064101. doi: 10.1063/1.4891807. J Chem Phys. 2014. PMID: 25134545

8

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.

Bureau HR, Merz DR Jr, Hershkovits E, Quirk S, Hernandez R. Bureau HR, et al. Among authors: hernandez r. PLoS One. 2015 May 13;10(5):e0127034. doi: 10.1371/journal.pone.0127034. eCollection 2015. PLoS One. 2015. PMID: 25970521 Free PMC article.

9

Thermodynamics of Decaalanine Stretching in Water Obtained by Adaptive Steered Molecular Dynamics Simulations.

Ozer G, Quirk S, Hernandez R. Ozer G, et al. Among authors: hernandez r. J Chem Theory Comput. 2012 Nov 13;8(11):4837-44. doi: 10.1021/ct300709u. Epub 2012 Oct 24. J Chem Theory Comput. 2012. PMID: 26605636

10

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

Ozer G, Valeev EF, Quirk S, Hernandez R. Ozer G, et al. Among authors: hernandez r. J Chem Theory Comput. 2010 Oct 12;6(10):3026-38. doi: 10.1021/ct100320g. J Chem Theory Comput. 2010. PMID: 26616767

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