Statistical Thermodynamics & Molecular Simulations (STMS) Seminar Series
These seminar series are aimed at providing a virtual platform for sharing scientific research in the area of statistical mechanics, molecular simulations, and computational materials science. In recent months, the coronavirus pandemic has stopped all large in-person scientific gatherings, including conferences and department seminars, and it is not clear that the situation will improve any time soon. STMS is aimed at filling this gap, and provide a venue for dissemination of research findings and exchange of ideas in the age of COVID. This model is being currently used by several other scientific communities, and can potentially continue even beyond the pandemic if successful.
Each seminar will be a 60-minute event and will comprise of a long-form (30-minute) talk by a principal investigator or a senior research scientists from academia or industry and a short-form (15-minute) presentation by a graduate student or a postdoc. The remainder of the event will be dedicated to Q&A (10 minutes for the PI, 5 minutes for the student/postdoc). Long-form speakers will be chosen by the STMS Organizing Committee, while we encourage suggestions from the community at large. Student and postdoctoral speakers, however, need to be nominated by their advisors. Seminars will take place on Fridays, from 11 AM-12 PM. During 2021, we expect to hold two seminar per month, at the last two Fridays of each month.
This event's talks:
Molecular organization in biology: What can computer simulations teach us?
Prof. Jeetain Mittal (Lehigh University)
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 this 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.
Speaker Bio: Prof. 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.
Self-assembly of surfactants and nanoparticles on liquid crystal nanodroplets by multiscale simulations
Dr. Zeynep Sümer (University College London, UK)
ABstract: Liquid Crystals (LC) have been widely studied for variety of applications due to their unique optical properties. In a liquid crystalline state, which is a mesophase between liquid and crystalline solid, LCs can be utilized in bulk, or in droplets confined in a liquid medium. Both theoretical and experimental studies have provided a profound understanding of physics and chemistry behind the LC properties for advanced technologies such as biosensors that detect virus, bacteria, or contaminants.
Further intensification of the devices perhaps requires an understanding in nanoscale. It is difficult to identify the molecular behaviour in nano droplets with the current scale of widely used simulations and experimental setups. The results always enlighten the cumulative behaviour and neglect the individual molecules or small groups within these systems. Molecular simulations can probe system sizes down to nanometres and focus on interfaces, rather than a system of entire droplet; when the scale is larger, continuum mechanics calculations provide essential information, yet neglect the molecular identity of the materials.
In this project, we focused on the molecular mesogen behaviour within LC droplets. To be able to simulate these systems within a feasible computational cost, we preferred a coarse-grained simulation method called Dissipative Particle Dynamics (DPD). Starting from an interface of two dimensions, we further considered the interactions of surfactants and nanoparticles at the interface of LC droplet. To connect these molecular-level results with current and future applications, we then developed a computational framework that is able to connect molecular studies to the larger scale typically encountered in current applications. The latter length scale is explored via the implementation of Q-tensor calculations based on Landau – de Gennes theory. We acknowledge a productive collaboration with Prof. F. Anibal Fernandez which was instrumental for our meso-scale approach.
Speaker Bio: Zeynep obtained her Ph.D. from University College London, UK. Her research focused on understanding Liquid Crystals’ (LCs) behaviour in nanoscale via coarse-grained molecular simulations. She received her M.Sc. degree in 2017 from Koç University, Istanbul, Turkey with her thesis on computational investigation of Metal Organic Frameworks (MOFs) for their gas separation applications. In total, she has eight papers published and one in submission as the first author. She will be joining University of Wisconsin-Madison as a research associate, where the primary goal of the research will be biomass valorisation with the aid of molecular simulations.