Peter M Kekenes-Huskey
Affiliation: University of California
- 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 geometriesPeter M Kekenes-Huskey
Department of Pharmacology, University of California San Diego La Jolla, CA, USA
Front Physiol 3:351. 2012..Our studies indicate that improved structural and functional models could improve our understanding of the contributions of L-type and Na(+)/Ca(2+) exchanger fluxes to intracellular Ca(2+) dynamics...
- Molecular and subcellular-scale modeling of nucleotide diffusion in the cardiac myofilament latticePeter M Kekenes-Huskey
Department of Pharmacology, University of Arizona, California Electronic address
Biophys J 105:2130-40. 2013..A reaction-diffusion model of the half-sarcomere further suggests that diffusional anisotropy may lead to modest adenine nucleotide gradients in the myoplasm under physiological conditions. ..
- Molecular basis of calcium-sensitizing and desensitizing mutations of the human cardiac troponin C regulatory domain: a multi-scale simulation studyPeter Michael Kekenes-Huskey
Department of Pharmacology, Center for Theoretical Biological Physics, National Computational Biomedical Resource and Howard Hughes Medical Institute, University of California San Diego, La Jolla, California, United States of America
PLoS Comput Biol 8:e1002777. 2012..Our observations based on the structure and dynamics of mutant TnC provide rationale for binding trends observed in GOF and LOF mutants and will guide the development of inotropic drugs that target TnC...
- Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca²+ ATPasePeter M Kekenes-Huskey
Department of Pharmacology, University of California, San Diego, La Jolla, California 92093, USA
Protein Sci 21:1429-43. 2012..Together these data provide structural and dynamical insights into a multistep process involving Ca²⁺ binding and catalytic transitions...
- Modelling cardiac calcium sparks in a three-dimensional reconstruction of a calcium release unitJohan Hake
Department of Bioengineering, University of California San Diego, CA, USA
J Physiol 590:4403-22. 2012..Finally, we show that including the Na(+)/Ca(2+) exchanger inside the dyadic cleft does not alter local [Ca(2+)] during a spark...
- Electrostatic channeling in P. falciparum DHFR-TS: Brownian dynamics and Smoluchowski modelingVincent T Metzger
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California Electronic address
Biophys J 107:2394-402. 2014....
- Dynamics and calcium association to the N-terminal regulatory domain of human cardiac troponin C: a multiscale computational studySteffen Lindert
Department of Pharmacology, NSF Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California San Diego, La Jolla, California 92093, United States
J Phys Chem B 116:8449-59. 2012..We furthermore indicate the essential role of electrostatic steering in facilitating diffusion-limited binding of Ca(2+)...
- Long-timescale molecular dynamics simulations elucidate the dynamics and kinetics of exposure of the hydrophobic patch in troponin CSteffen Lindert
Department of Pharmacology, University of California San Diego, La Jolla, California, USA
Biophys J 103:1784-9. 2012..In addition, these simulations corroborate that cardiac wild-type TnC does not open on timescales relevant to contraction without calcium being bound...
- A model study of sequential enzyme reactions and electrostatic channelingChangsun Eun
Howard Hughes Medical Institute, University of California, San Diego, La Jolla, California 92093, USA
J Chem Phys 140:105101. 2014..These findings shed light on the interplay of long-range interactions and enzyme distributions in coupled enzyme-catalyzed reactions, and their influence on signaling in biological systems. ..
- Influence of neighboring reactive particles on diffusion-limited reactionsChangsun Eun
Howard Hughes Medical Institute, University of California at San Diego, La Jolla, California 92093, USA
J Chem Phys 139:044117. 2013..Our model study has broad implications in the general understanding of competition and local crowding on diffusion-limited chemical reactions. ..
- Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid BilayersNuo Wang
Department of Chemistry and Biochemistry, Department of Mathematics, Department of Pharmacology, Howard Hughes Medical Institute, University of California San Diego, La Jolla, California 92093, United States
J Phys Chem B 118:14827-32. 2014....