Ezekiel (Zeke) A. Piskulich, PhD
Postdoctoral Associate
Boston University College of Arts and Sciences

Zeke is a postdoctoral research associate in Prof. Qiang Cui's group at Boston University. Here, I have been using multi-scale molecular dynamics, enhanced sampling, and machine learning techniques to understand the interactions between polystyrene nanoparticles and lipid membranes. We have developed a technique which allows easier determination of lipid phase transition temperatures by combining machine learning with generalized replica exchange molecular dynamics. Our more recent work has focused on understanding the unqiue interactions between polystyrene and membranes, and how that impacts water molecules present within the membrane.

Zeke graduated from the University of Missouri in 2017, where he used molecular dynamics simulations to understand vibrational excitation and relaxation within shock tubes, working with Professors Donald Thompson and Thomas Sewell. He then moved to the University of Kansas, where he worked with his graduate advisors Professors Brian Laird and Ward Thompson and was funded on a National Science Foundation Graduate Research Fellowship. His dissertation work, "Beyond Arrhenius: Fluctuation Theory for Dynamics," developed new approaches for obtaining and understanding activation energies using molecular dynamics simulations and won the University of Kansas Argersinger Dissertation award as well as the American Physical Society Justin Jankunas Doctoral Dissertation award. Zeke was granted his Ph.D. in Chemistry in 2021, and then moved to BU for his postdoctoral research.

Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.

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  1. Piskulich ZA, Cui Q. Machine Learning-Assisted Phase Transition Temperatures from Generalized Replica Exchange Simulations of Dry Martini Lipid Bilayers. J Phys Chem Lett. 2022 Jul 21; 13(28):6481-6486. PMID: 35819105; DOI: 10.1021/acs.jpclett.2c01654;
  2. Gomez A, Piskulich ZA, Thompson WH, Laage D. Water Diffusion Proceeds via a Hydrogen-Bond Jump Exchange Mechanism. J Phys Chem Lett. 2022 Jun 02; 13(21):4660-4666. PMID: 35604934; DOI: 10.1021/acs.jpclett.2c00825;
  3. Piskulich ZA, Laage D, Thompson WH. Using Activation Energies to Elucidate Mechanisms of Water Dynamics. J Phys Chem A. 2021 Nov 25; 125(46):9941-9952. PMID: 34748353; DOI: 10.1021/acs.jpca.1c08020;
  4. Roget SA, Piskulich ZA, Thompson WH, Fayer MD. Identical Water Dynamics in Acrylamide Hydrogels, Polymers, and Monomers in Solution: Ultrafast IR Spectroscopy and Molecular Dynamics Simulations. J Am Chem Soc. 2021 Sep 15; 143(36):14855-14868. PMID: 34491037; DOI: 10.1021/jacs.1c07151;
  5. Piskulich ZA, Laird BB. Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO2-Expanded Lithium Perchlorate Electrolyte. J Phys Chem B. 2021 Aug 19; 125(32):9341-9349. PMID: 34351157; DOI: 10.1021/acs.jpcb.1c05369;
  6. Piskulich ZA, Thompson WH. Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water. J Chem Theory Comput. 2021 May 11; 17(5):2659-2671. PMID: 33819026; DOI: 10.1021/acs.jctc.0c01217;
  7. Piskulich ZA, Laage D, Thompson WH. On the role of hydrogen-bond exchanges in the spectral diffusion of water. J Chem Phys. 2021 Feb 14; 154(6):064501. PMID: 33588543; DOI: 10.1063/5.0041270;
  8. Borkowski AK, Piskulich ZA, Thompson WH. Examining the Hofmeister Series through Activation Energies: Water Diffusion in Aqueous Alkali-Halide Solutions. J Phys Chem B. 2021 Jan 14; 125(1):350-359. PMID: 33382267; DOI: 10.1021/acs.jpcb.0c09965;
  9. Piskulich ZA, Thompson WH. Temperature Dependence of the Water Infrared Spectrum: Driving Forces, Isosbestic Points, and Predictions. J Phys Chem Lett. 2020 Sep 17; 11(18):7762-7768. PMID: 32852956; DOI: 10.1021/acs.jpclett.0c02301;
  10. Piskulich ZA, Laage D, Thompson WH. Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water. J Chem Phys. 2020 Aug 21; 153(7):074110. PMID: 32828097; DOI: 10.1063/5.0020015;
Showing 10 of 17 results. Show More

This graph shows the total number of publications by year, by first, middle/unknown, or last author.

Bar chart showing 17 publications over 6 distinct years, with a maximum of 5 publications in 2020 and 2021


2022 American Conference on Theoretical Chemistry: Air Force Office of Scientific Research Scholar
2021 Department of Chemistry, University of Kansas: Higuchi Doctoral Progress Award
2020 Department of Chemistry, University of Kansas: Paul and Hellen Gilles Award in Physical Chemistry
2019 Graduate Studies, University of Kansas: Graduate Scholarly Presentation Fund
2019 Department of Chemistry, University of Kansas: Cornelius McCollum Research Scholarship
2019 Research Excellence Initiative, University of Kansas: Graduate Travel Fund Award
2018-2019 Department of Chemistry, University of Kansas: Helen and Paul Gilles Travel Fund Award
2018 Research Excellence Initiative, University of Kansas: Graduate Writing Incentive Award
2018 Department of Chemistry, University of Kansas: H.P. Cady Award
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