Exploration and learning of free energy landscapes of molecular crystals and oligopeptides

Add to your list(s) Download to your calendar using vCal

• Professor Mark Tuckerman, New York University
• Friday 19 May 2017, 11:00-12:15
• Maxwell Centre, JJ Thomson Seminar Room.

If you have a question about this talk, please contact Rachel Ryder.

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, polymorphism, and defects in atomic and molecular crystals, for exploring first-order phase transitions, and for determining conformational equilibria of oligopeptides. The strategies we are pursuing include large time-step molecular dynamics algorithms, heterogeneous multiscale modeling and learning 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 to represent and perform computations using multidimensional free energy surfaces. Finally, if time permits, I will describe the use of machine learning techniques to enhance the accuracy and efficiency of density functional theory calculations based on density learning models.

This talk is part of the Lennard-Jones Lecture 2017 series.

This talk is included in these lists:

• Lennard-Jones Lecture 2017
• Maxwell Centre, JJ Thomson Seminar Room

Note that ex-directory lists are not shown.