Sean Marks

Portrait of Sean Marks.

Alumni

Institutional Profile
Patel Group roles
  • Former PhD Student, 2015–2021
    • DOE Computational Science Graduate Fellow.
    • Dissertation: “Exploring The Molecular Origins Of Icephilicity Using Specialized Molecular Simulations”

    Next position after Patel Group: Applied Research Associates, Cary, North Carolina.

Research interests
Ice nucleation, Antifreeze materials, Enhanced sampling

Research interests

During my time in the Patel Group, I studied ice nucleation and inhibition using atomistic molecular dynamics (MD) simulations in conjunction with enhanced sampling techniques. In particular, I sought to understand how the nanoscale characteristics of kinetic inhibitors enable them to recognize, bind to, and inhibit the growth of ice in a vast excess of liquid water. The goal of this work was to use physical insight gleaned from molecular simulations to guide the design of next-generation antifreeze materials.

Molecular simulation rendering of an antifreeze protein interacting with ice and liquid water.

Publications

Marks, S. M., & Patel, A. J. (2018). Antifreeze protein hydration waters: Unstructured unless bound to ice. Proceedings of the National Academy of Sciences, 115(33), 8244–8246. https://doi.org/10.1073/pnas.1810812115
Paper
Xi, E., Marks, S. M., Fialoke, S., & Patel, A. J. (2018). Sparse sampling of water density fluctuations near liquid-vapor coexistence. Molecular Simulation, 44(13–14), 1124–1135. https://doi.org/10.1080/08927022.2018.1457218
Paper