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:

​Uncovering Relationships between Protein Structure, Hydration, and Interactions

​Prof. Amish Patel (University of Pennsylvania)

​Abstract: Protein surfaces display complex chemical and topographical patterns, which enable them to interact with remarkable specificity. However, because all biomolecular binding processes involve protein-water interactions being disrupted and replaced by direct interactions between binding partners, the relationship between the structure of a protein and its interactions is obfuscated by water. Indeed, the extent to which proteins perturb the inherent structure of water influences both the thermodynamics and the kinetics of their interactions and assemblies. In this presentation, I will discuss our recent successes in quantitatively characterizing the disruption of water structure in the hydration shell of proteins, and in using this information to predict the interfaces through which proteins interact with one another. I will also discuss our budding efforts to understand the molecular determinants of protein hydrophobicity, i.e., the relationship between the patterns proteins display and the extent to which such patterns disrupt water structure.

​Speaker Bio: Amish Patel, Associate Professor in Chemical and Biomolecular Engineering at the University of Pennsylvania, received his Bachelors in Chemical Engineering from the Indian Institute of Technology – Bombay in 2001 and his doctorate in Chemical Engineering, from the University of California – Berkeley in 2007. His research strives to achieve a molecular-level understanding of solvation and transport in aqueous and polymeric systems, with applications ranging from predicting protein interactions to designing advanced materials for water purification and renewable energy. To study these biological, nanoscopic, and polymeric systems, the Patel group uses statistical mechanics and liquid state theory in conjunction with the development and use of novel molecular simulation and data science techniques. For his research and teaching, Amish has received an NSF CAREER award, a Sloan Research Fellowship in Chemistry, an OpenEye Outstanding Junior Faculty Award from the Computers in Chemistry (COMP) division of ACS, Distinguished Teaching Awards by Penn’s Undergraduates (AIChE Student Chapter), a Camille Dreyfus Teacher-Scholar award, and the van Ness Lectureship from the Chemical & Biological Engineering department at the Rensselaer Polytechnic Institute.

​Programming Interaction and Assembly with Magnetic Handshake Materials

​Dr. Chrisy Xiyu Du (Harvard University)

​Abstract: Magnetic Handshake Materials is a recently developed materials platform that can encode specific interactions by printing distinct magnetic dipole patterns onto a substrate. Using this platform, we have achieved controlled polymerization, complementary binding strands, and 3D folding from 2D nets by self-assembly [1]. These results all built on the core principle of creating specific bindings, but they showcased only a tiny fraction of the programmability of the platform. In this talk, I explore the design space of magnetic interactions using a theoretical framework based on information theory. Upon obtaining the binding energy distributions of different magnetic dipole patterns, I propose a simple design rule to program magnetic interactions with high information capacity. I then discuss how we can use these designed interactions for heterogeneous self-assembly and showcase experimental realizations using the same dipole designs.

​[1] R. Niu, C. X. Du, E. Esposito, J. Ng, M. P. Brenner, P. McEuen, and I. Cohen, PNAS (2019).

​Speaker Bio: Chrisy Xiyu Du is a postdoctoral fellow working with Professor Michael Brenner at Harvard University. She earned her PhD in physics from University of Michigan, working with Professor Sharon Glotzer and Professor Greg van Anders. Her research interests lie broadly in soft materials design. She is especially interested in applying theory and simulation techniques to better design materials that can self assemble, and reconfigure, with the aspiration of one-day making materials like the megabots in the movie Big Hero 6.

​Besides research, Dr. Du is actively working on promoting diversity in STEM. She was on the Physics Department Diversity, Equity and Inclusion Committee at University of Michigan and earned a Community Engagement Award for her contribution. She is also currently a member of the DSOFT membership committee and was co-chair of the 2019 Soft Matter Gordon Research Seminar.

​Twitter: @XiyuDu