Michael Shirts 

University of Colorado Boulder 

Host: Dr. Potoyan

Abstract

Force fields are classical approximations to the true potential energy surfaces of molecules that allow one to model the behavior of large molecular systems including components like proteins, organic fluids, and polymers. The Open Force Field Initiative (OpenFF) is academic/industrial collaboration focused on the development of 1) extensible, open source toolkits for constructing, applying, and evaluating force fields; 2) the curation of public datasets necessary to build high-accuracy biomolecular force fields; and 3) the generation of improved molecular force fields for biomolecular and other soft matter applications.

In this seminar, I will discuss recent efforts by OpenFF to simplify the existing force field framework for organic molecules, to put force field development into an explicitly data-driven context rather than relying on personal organic chemical intuition, and to gather the data needed to make this effort reproducible and automated. I will describe our first generations of general organic molecule force fields, Parsley and Sage, and their performance on large-scale benchmarks. I will also discuss the tools we have developed for easily parameterizing molecules with Open FF tools and using them across a range of simulation platforms, our current plans for incorporating biopolymers into the Open FF effort, our future plans to improve force fields and the ways they are developed, and the sociological challenges and benefits of a large, distributed software and data effort in academia.   

https://www.colorado.edu/chbe/michael-r-shirts

Seminar Link: https://iastate.zoom.us/j/98694017744?pwd=Nk5hSFlraFFReHBDSnZ5dnE2RElpdz09