Seminar - Generating and Navigating Free Energy Landscapes of Crystals and Oligopeptides

Generating and Navigating Free Energy Landscapes of Crystals and Oligopeptides
Date & Time: 
Thursday, April 14, 2016 - 13:30 to 14:30
Mark Tuckerman, NYU
Room 385, Geography Building, 3663 Zhongshan Road North, Shanghai

The seminar is sponsored by NYU-ECNU Center for Computational Chemistry at NYU Shanghai



Theory and computation, in synergy with experiment, are playing an increasingly important role in the design and characterization of new materials. In this talk, I will describe the efforts we are making in my group to develop new computational methodologies that address specific challenges in materials modeling. In particular, I will describe our recent development of enhanced free energy based methodologies for predicting structure and polymorphism in molecular crystals and for determining conformational equilibria of oligopeptides. The strategies we are pursuing include heterogeneous multiscale modeling techniques, which allow “landmark” locations (minima and saddles) on a high-dimensional free energy surface to be mapped out, and temperature-accelerated methods, which allow relative free energies of the landmarks to be generated efficiently and reliably. Results from applications to small, bound peptides and various atomic and molecular crystals, including one of the targets from the recent CCDC sixth blind structure prediction test, and co-crystals will be presented. I will also discuss the application of our computational protocol in the study of first-order phase transitions. Finally, future directions and challenges will be highlighted. 


Mark Tuckerman obtained his Ph.D. in physics from Columbia University in 1993. From 1993--1994, he was an IBM postdoctoral fellow at the IBM Forschungslaboratorium in Rüschlikon, Switzerland, and from 1995--1996, he held an NSF Postdoctoral Fellowship in Advanced Scientific Computing at the University of Pennsylvania. He is currently Professor of Chemistry and Mathematics at New York University. He is the recipient of an NSF CAREER award, a NYU Whitehead Fellowship in Biomedical and Biological Sciences, an NYU Golden Dozen Award for Excellence in Teaching, the Camile Dreyfus Teacher-Scholar award, the Friedrich Wilhelm Bessel Research Award from the Alexander von Humboldt Foundation, and a Japan Society for the Promotion of Science Research Fellowship. His research interests include ab initio molecular dynamics studies of the transport of charge defects in hydrogen-bonded media, development of efficient path integral molecular dynamics methods, which he has applied in studies of proton and hydroxide transport and to hydrogen-storage materials, and the development of enhanced sampling techniques for studying polymorphism in molecular crystals, for predicting conformational equilibria, and for mapping multidimensional free energy landscapes of complex molecules. 

Location & Details: 

Transportation Tips:

  • Taxi card
  • Metro:  Jinshajiang Road Station, Metro Lines 3/4/13 
  • Shuttle bus:
    From NYU Shanghai Pudong Campus, Click here
    From ECNU Minhang Campus, Click here