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Items: 32


Increasing Salt Rejection of Polybenzimidazole Nanofiltration Membranes via the Addition of Immobilized and Aligned Aquaporins.

Wagh P, Zhang X, Blood R, Kekenes-Huskey PM, Rajapaksha P, Wei Y, Escobar IC.

Processes (Basel). 2019 Feb;7(2). pii: 76. doi: 10.3390/pr7020076. Epub 2019 Feb 3.


A Matched-Filter-Based Algorithm for Subcellular Classification of T-System in Cardiac Tissues.

Colli DF, Blood SR, Sankarankutty AC, Sachse FB, Frisk M, Louch WE, Kekenes-Huskey PM.

Biophys J. 2019 Apr 23;116(8):1386-1393. doi: 10.1016/j.bpj.2019.03.010. Epub 2019 Mar 22.


Thermodynamics of Cation Binding to the Sarcoendoplasmic Reticulum Calcium ATPase Pump and Impacts on Enzyme Function.

Sun B, Stewart BD, Kucharski AN, Kekenes-Huskey PM.

J Chem Theory Comput. 2019 Apr 9;15(4):2692-2705. doi: 10.1021/acs.jctc.8b01312. Epub 2019 Mar 13.


Simulation of P2X-mediated calcium signalling in microglia.

Chun BJ, Stewart BD, Vaughan DD, Bachstetter AD, Kekenes-Huskey PM.

J Physiol. 2019 Feb;597(3):799-818. doi: 10.1113/JP277377. Epub 2018 Dec 17.


3D dSTORM imaging reveals novel detail of ryanodine receptor localization in rat cardiac myocytes.

Shen X, van den Brink J, Hou Y, Colli D, Le C, Kolstad TR, MacQuaide N, Carlson CR, Kekenes-Huskey PM, Edwards AG, Soeller C, Louch WE.

J Physiol. 2019 Jan;597(2):399-418. doi: 10.1113/JP277360. Epub 2018 Nov 28.


Electrostatic control of calcineurin's intrinsically-disordered regulatory domain binding to calmodulin.

Sun B, Cook EC, Creamer TP, Kekenes-Huskey PM.

Biochim Biophys Acta Gen Subj. 2018 Dec;1862(12):2651-2659. doi: 10.1016/j.bbagen.2018.07.027. Epub 2018 Jul 31.


Computational modeling of amylin-induced calcium dysregulation in rat ventricular cardiomyocytes.

Stewart BD, Scott CE, McCoy TP, Yin G, Despa F, Despa S, Kekenes-Huskey PM.

Cell Calcium. 2018 May;71:65-74. doi: 10.1016/j.ceca.2017.11.006. Epub 2017 Dec 8.


Myofilament Calcium Sensitivity: Consequences of the Effective Concentration of Troponin I.

Siddiqui JK, Tikunova SB, Walton SD, Liu B, Meyer M, de Tombe PP, Neilson N, Kekenes-Huskey PM, Salhi HE, Janssen PM, Biesiadecki BJ, Davis JP.

Front Physiol. 2016 Dec 21;7:632. doi: 10.3389/fphys.2016.00632. eCollection 2016.


Quantifying the Influence of the Crowded Cytoplasm on Small Molecule Diffusion.

Kekenes-Huskey PM, Scott CE, Atalay S.

J Phys Chem B. 2016 Aug 25;120(33):8696-706. doi: 10.1021/acs.jpcb.6b03887. Epub 2016 Jul 7.


Understanding Ion Binding Affinity and Selectivity in β-Parvalbumin Using Molecular Dynamics and Mean Spherical Approximation Theory.

Kucharski AN, Scott CE, Davis JP, Kekenes-Huskey PM.

J Phys Chem B. 2016 Aug 25;120(33):8617-30. doi: 10.1021/acs.jpcb.6b02666. Epub 2016 Jul 1.


Molecular Basis of S100A1 Activation at Saturating and Subsaturating Calcium Concentrations.

Scott CE, Kekenes-Huskey PM.

Biophys J. 2016 Apr 26;110(8):1907. doi: 10.1016/j.bpj.2016.03.032. Epub 2016 Apr 26. No abstract available.


Molecular Basis of S100A1 Activation at Saturating and Subsaturating Calcium Concentrations.

Scott CE, Kekenes-Huskey PM.

Biophys J. 2016 Mar 8;110(5):1052-63. doi: 10.1016/j.bpj.2015.12.040. Erratum in: Biophys J. 2016 Apr 26;110(8):1907.


Erratum: "Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation" [J. Chem. Phys. 140, 174106 (2014)].

Kekenes-Huskey PM, Gillette AK, McCammon JA.

J Chem Phys. 2015 Mar 14;142(10):109902. doi: 10.1063/1.4914327. No abstract available.


Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

Wang N, Zhou S, Kekenes-Huskey PM, Li B, McCammon JA.

J Phys Chem B. 2014 Dec 26;118(51):14827-32. doi: 10.1021/jp511702w. Epub 2014 Dec 11.


Electrostatic channeling in P. falciparum DHFR-TS: Brownian dynamics and Smoluchowski modeling.

Metzger VT, Eun C, Kekenes-Huskey PM, Huber G, McCammon JA.

Biophys J. 2014 Nov 18;107(10):2394-402. doi: 10.1016/j.bpj.2014.09.039.


A model study of sequential enzyme reactions and electrostatic channeling.

Eun C, Kekenes-Huskey PM, Metzger VT, McCammon JA.

J Chem Phys. 2014 Mar 14;140(10):105101. doi: 10.1063/1.4867286.


Computational modeling of subcellular transport and signaling.

Hake J, Kekenes-Huskey PM, McCulloch AD.

Curr Opin Struct Biol. 2014 Apr;25:92-7. doi: 10.1016/ Epub 2014 Feb 7. Review.


Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes.

Liao T, Zhang Y, Kekenes-Huskey PM, Cheng Y, Michailova A, McCulloch AD, Holst M, McCammon JA.

Mol Based Math Biol. 2013 Jul;1. doi: 10.2478/mlbmb-2013-0009.


Molecular and subcellular-scale modeling of nucleotide diffusion in the cardiac myofilament lattice.

Kekenes-Huskey PM, Liao T, Gillette AK, Hake JE, Zhang Y, Michailova AP, McCulloch AD, McCammon JA.

Biophys J. 2013 Nov 5;105(9):2130-40. doi: 10.1016/j.bpj.2013.09.020.


Influence of neighboring reactive particles on diffusion-limited reactions.

Eun C, Kekenes-Huskey PM, McCammon JA.

J Chem Phys. 2013 Jul 28;139(4):044117. doi: 10.1063/1.4816522.


Molecular basis of calcium-sensitizing and desensitizing mutations of the human cardiac troponin C regulatory domain: a multi-scale simulation study.

Kekenes-Huskey PM, Lindert S, McCammon JA.

PLoS Comput Biol. 2012;8(11):e1002777. doi: 10.1371/journal.pcbi.1002777. Epub 2012 Nov 29.


Long-timescale molecular dynamics simulations elucidate the dynamics and kinetics of exposure of the hydrophobic patch in troponin C.

Lindert S, Kekenes-Huskey PM, McCammon JA.

Biophys J. 2012 Oct 17;103(8):1784-9. doi: 10.1016/j.bpj.2012.08.058. Epub 2012 Oct 16.


Modeling effects of L-type ca(2+) current and na(+)-ca(2+) exchanger on ca(2+) trigger flux in rabbit myocytes with realistic T-tubule geometries.

Kekenes-Huskey PM, Cheng Y, Hake JE, Sachse FB, Bridge JH, Holst MJ, McCammon JA, McCulloch AD, Michailova AP.

Front Physiol. 2012 Sep 10;3:351. doi: 10.3389/fphys.2012.00351. eCollection 2012.


Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca²+ ATPase.

Kekenes-Huskey PM, Metzger VT, Grant BJ, Andrew McCammon J.

Protein Sci. 2012 Oct;21(10):1429-43. doi: 10.1002/pro.2129.


Modelling cardiac calcium sparks in a three-dimensional reconstruction of a calcium release unit.

Hake J, Edwards AG, Yu Z, Kekenes-Huskey PM, Michailova AP, McCammon JA, Holst MJ, Hoshijima M, McCulloch AD.

J Physiol. 2012 Sep 15;590(18):4403-22. doi: 10.1113/jphysiol.2012.227926. Epub 2012 Apr 10.


Dynamics and calcium association to the N-terminal regulatory domain of human cardiac troponin C: a multiscale computational study.

Lindert S, Kekenes-Huskey PM, Huber G, Pierce L, McCammon JA.

J Phys Chem B. 2012 Jul 26;116(29):8449-59. doi: 10.1021/jp212173f. Epub 2012 Feb 14.


Unimolecular rate constants for HX or DX elimination (X = F, Cl) from chemically activated CF3CH2CH2Cl, C2H5CH2Cl, and C2D5CH2Cl: threshold energies for HF and HCl elimination.

Ferguson JD, Johnson NL, Kekenes-Huskey PM, Everett WC, Heard GL, Setser DW, Holmes BE.

J Phys Chem A. 2005 May 26;109(20):4540-51.


A molecular docking study of estrogenically active compounds with 1,2-diarylethane and 1,2-diarylethene pharmacophores.

Kekenes-Huskey PM, Muegge I, von Rauch M, Gust R, Knapp EW.

Bioorg Med Chem. 2004 Dec 15;12(24):6527-37.


The MPSim-Dock hierarchical docking algorithm: application to the eight trypsin inhibitor cocrystals.

Cho AE, Wendel JA, Vaidehi N, Kekenes-Huskey PM, Floriano WB, Maiti PK, Goddard WA 3rd.

J Comput Chem. 2005 Jan 15;26(1):48-71.


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