Hi Jennifer,
Here is the message for the Aspuru-Guzik group. Thanks!
Victor
------
Hello all,
Prof. Mark Tuckerman of NYU will be visiting Boston next week. On Wednesday afternoon, he will be giving the Theochem lecture at MIT (details below), and on Thursday Feb 2, he will be at Harvard.
I am responsible for organizing his schedule for Thursday. Please let me know if you are available / would like to meet him next Thursday. Additionally, there is opportunity to join him for lunch or dinner, so please let me know if that’s something you would like to attend.
My current plan is to have interested members of the Aspuru-Guzik group meet Prof. Tuckerman together at one time, but depending on level of interest, I can also split that up into two meeting groups.
Best,
Victor
Wednesday, Feb 1
4:15 PM
MIT, 4-237
Professor Mark Tuckerman
New York University
“Exploration and learning of free energy landscapes of molecular crystals and oligopeptides”
Theory, computation, and high-performance computers are playing an increasingly important role in helping us understand, design, and characterize a wide range of functional materials, chemical processes, and biomolecular/biomimetic structures. The synergy of computation and experiment is fueling a powerful approach to address some of the most challenging scientific problems. In this talk, I will describe the efforts we are making in my group to develop new computational methodologies that address specific challenges in free energy exploration and generation. 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. I will then discuss new schemes for using machine learning techniques