Education: University of North Carolina - Asheville, Chemistry, B.S. California Institute of Technology, Chemistry, Ph.D. Biography: My research reflects a long history of exploiting computation to solve problems in biology, chemistry and physics. From 1999 to 2001 at the University of North Carolina – Asheville (UNCA) and under the guidance of Professors Bert Holmes and George Heard I used ab initio quantum chemistry methods to model unimolecular decomposition reactions. Following UNCA, from 2001 to 2002 I fulfilled a Fulbright Fellowship at the Freie Universitat – Berlin, where I used in silico drug design software to understand the binding of estrogenic molecules to the estrogen receptor. Beginning in 2002 at Caltech, I worked with Professor William A. Goddard, III developing methodologies for protein design and ligand conformational sampling for large, highly-flexible compounds. In 2005, I interned at Sandia National Labs with Paul Crozier, where I investigated the thermodynamics of mono-valent ion flux through nanoporous silica. From 2007 until 2010, I was employed as a staff scientist at Arete Associates, where I was responsible for finding creative and technical solutions to difficult problems confronted by the United States. Solutions to these challenges included simple image processing techniques to complex tasks of physics-based modeling and the detection of weak signals in clutter and noise. From 2010 until 2014, I worked with Professors Andy McCammon and Andrew McCulloch at UCSD and the National Biomedical Computational resource in developing multi-scale tools for cardiac modeling. I joined the University of Kentucky faculty in chemistry in 2014, where I continue to develop and apply tools for building a quantitative perspective of biological systems

calcium, cardiac, molecular dynamics, partial differential equations We are broadly interested in multi-scale simulations of small molecule signaling in cells, particularly processes that pertain to cardiac function. Techniques include molecular dynamics, reaction-diffusion partial differential equations, homogenization theory and systems biology.

Lindert, S ;Cheng, Y.;Kekenes-Huskey, P ;Regnier, M ;McCammon, JA "Effects of HCM cTnI mutation R145G on troponin structure and modulation by PKA phosphorylation elucidated by molecular dynamics simulations." Biophysical journal 108, 2 (2015): 395-407. Details. Full text

Kekenes-Huskey, PM ;Gillette, AK ;McCammon, JA "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) ." The Journal of chemical physics 142, 10 (2015): 109902. Details. Full text

Eun, C ;Kekenes-Huskey, PM ;Metzger, VT ;McCammon, JA "A model study of sequential enzyme reactions and electrostatic channeling." The Journal of chemical physics 140, 10 (2014): 105101. Details. Full text

Cheng, Y.;Lindert, S ;Kekenes-Huskey, P ;Rao, VS ;Solaro, RJ ;Rosevear, PR ;Amaro, R ;McCulloch, AD ;McCammon, JA ;Regnier, M "Computational studies of the effect of the S23D/S24D troponin I mutation on cardiac troponin structural dynamics." Biophysical journal 107, 7 (2014): 1675-85. Details. Full text

Wang, N ;Zhou, S ;Kekenes-Huskey, PM ;Li, B.;McCammon, JA "Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers." The journal of physical chemistry. B (2014): Details. Full text

Kekenes-Huskey, PM ;Gillette, AK ;McCammon, JA "Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation." The Journal of chemical physics 140, 17 (2014): 174106. Details. Full text

Hake, J ;Kekenes-Huskey, PM ;McCulloch, AD "Computational modeling of subcellular transport and signaling." Current opinion in structural biology 25, (2014): 92-7. Details. Full text

Metzger, VT ;Eun, C ;Kekenes-Huskey, PM ;Huber, G ;McCammon, JA "Electrostatic channeling in P. falciparum DHFR-TS: Brownian dynamics and Smoluchowski modeling." Biophysical journal 107, 10 (2014): 2394-402. Details. Full text

Kekenes-Huskey, PM ;Liao, T ;Gillette, AK ;Hake, JE ;Zhang, Y.;Michailova, AP ;McCulloch, AD ;McCammon, JA "Molecular and subcellular-scale modeling of nucleotide diffusion in the cardiac myofilament lattice." Biophysical journal 105, 9 (2013): 2130-40. Details. Full text

Liao, T ;Zhang, Y.;Kekenes-Huskey, PM ;Cheng, Y.;Michailova, A ;McCulloch, AD ;Holst, M ;McCammon, JA "Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes." Molecular Based Mathematical Biology (Online) 1, (2013): Details.

Eun, C ;Kekenes-Huskey, PM ;McCammon, JA "Influence of neighboring reactive particles on diffusion-limited reactions." The Journal of chemical physics 139, 4 (2013): 044117. Details. Full text

Kekenes-Huskey, PM ;Metzger, VT ;Grant, BJ ;McCammon, Andrew "Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca²+ ATPase." Protein science : a publication of the Protein Society 21, 10 (2012): 1429-43. Details. Full text

Cheng, Y.;Kekenes-Huskey, P ;Hake, J ;Holst, M ;McCammon, J ;Michailova, A "Multi-Scale Continuum Modeling of Biological Processes: From Molecular Electro-Diffusion to Sub-Cellular Signaling Transduction." Computational science & discovery 5, 1 (2012): Details.

Lindert, S ;Kekenes-Huskey, PM ;Huber, G ;Pierce, L ;McCammon, JA "Dynamics and calcium association to the N-terminal regulatory domain of human cardiac troponin C: a multiscale computational study." The journal of physical chemistry. B 116, 29 (2012): 8449-59. Details. Full text

Hake, J ;Edwards, AG ;Yu, Z.;Kekenes-Huskey, PM ;Michailova, AP ;McCammon, JA ;Holst, MJ ;Hoshijima, M ;McCulloch, AD "Modelling cardiac calcium sparks in a three-dimensional reconstruction of a calcium release unit." The Journal of physiology 590, Pt 18 (2012): 4403-22. Details. Full text

Kekenes-Huskey, PM ;Gillette, A ;Hake, J ;McCammon, JA "Finite Element Estimation of Protein-Ligand Association Rates with Post-Encounter Effects: Applications to Calcium binding in Troponin C and SERCA." Computational science & discovery 5, (2012): Details.

Lindert, S ;Kekenes-Huskey, PM ;McCammon, JA "Long-timescale molecular dynamics simulations elucidate the dynamics and kinetics of exposure of the hydrophobic patch in troponin C." Biophysical journal 103, 8 (2012): 1784-9. Details. Full text

Heo, J ;Han, SK ;Vaidehi, N ;Wendel, J ;Kekenes-Huskey, P ;WA, 3rd Goddard "Prediction of the 3D structure of FMRF-amide neuropeptides bound to the mouse MrgC11 GPCR and experimental validation." Chembiochem : a European journal of chemical biology 8, 13 (2007): 1527-39. Details. Full text

Ferguson, JD ;Johnson, NL ;Kekenes-Huskey, PM ;Everett, WC ;Heard, GL ;Setser, DW ;Holmes, BE "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." The journal of physical chemistry. A 109, 20 (2005): 4540-51. Details. Full text

Cho, AE ;Wendel, JA ;Vaidehi, N ;Kekenes-Huskey, PM ;Floriano, WB ;Maiti, PK ;WA, 3rd Goddard "The MPSim-Dock hierarchical docking algorithm: application to the eight trypsin inhibitor cocrystals." Journal of computational chemistry 26, 1 (2005): 48-71. Details. Full text