ChE Seminar Series: Molecular organization in biology and materials: What can computer simulations teach us?

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Jeetain Mittal, Ph.D.
Ruth H. and Sam Madrid Endowed Chair Professor
Chemical & Biomolecular Engineering
Lehigh University

Title: Molecular organization in biology and materials: What can computer simulations teach us?

Abstract: The formation of membraneless organelles (MLOs) via phase separation of proteins and nucleic acids has emerged as an essential process with which cells can maintain spatiotemporal control. Despite enormous progress in understanding the role of MLOs in biological function in the last ten years or so, the molecular details of the underlying phenomena are only beginning to emerge recently. We use computer simulations of coarse-grained and all-atom models to complement experimental studies to achieve insights into the molecular driving forces underlying biomolecular phase separation. In the first part of the talk, I’ll highlight results that demonstrate our approach’s usefulness for identifying general principles and system-specific insights into biomolecular structure and function. These results also open up new avenues for the design of biomaterials with tunable properties.

In the second part of the talk, I’ll illustrate how we take advantage of the flexibility afforded by DNA-mediated interactions to tune interparticle interactions and direct the assembly of colloidal nanoparticles into various crystalline structures. I’ll focus on our recent work in forming open and reconfigurable superlattices relevant to the design of hierarchically structured and crystalline porous materials through long-sought-after bottom-up strategies.

Bio: Jeetain Mittal is currently Ruth H. and Sam Madrid Endowed Chair Professor of Chemical and Biomolecular Engineering at Lehigh University. He received his doctorate in Chemical Engineering from the University of Texas, Austin, his master’s degree in Chemical Engineering from the Indian Institute of Technology Kanpur, and his bachelor’s degree in Chemical Engineering from Punjab Technical University. Before joining Lehigh in 2009, he worked as a postdoctoral research fellow at the Laboratory of Chemical Physics at the National Institutes of Health. He has received an Alfred P. Sloan research fellowship in Chemistry (2014), Allan P. Colburn Award from the American Institute of Chemical Engineers (2013), Department of Energy Early CAREER Award (2015), and Impact Award in Computational Molecular Science and Engineering (2018). His group is developing predictive physics-based computational tools to identify the fundamental rules that govern structural and compositional ordering in a wide variety of systems with a specific focus on the following active research projects: (1) biomolecular phase separation and (2) nanoparticle superlattice engineering by DNA-mediated interactions.