FH Seminar: Dr. David Furman - Bridging Length and Timescales in Reactive Biomolecular Systems

Date: 

Thu, 26/11/2020 - 13:00 to 14:00

Location: 

https://huji.zoom.us/j/9766578069.
Online Fritz-Haber Seminar with Dr. David Furman from the University of Cambridge as our guest speaker. The lecture topic is: "Bridging Length and Timescales in Reactive Biomolecular Systems."

Abstract


Biochemical reactivity remains one of the central challenges for modern
computational chemistry. The involved length-scales in some of the simplest
biomolecules such as proteins involve roughly 5 orders of magnitude.
However, a much bigger problem stems from the timescale gap, which may
involve complex multi-molecular reactions spanned by up to 11 orders of
magnitude in time. Current approaches to model reactivity in biological
systems mainly rely on either highly localized regions where quantum
chemical methods are applied, or resort to nonreactive descriptions to study
conformational changes. In my talk, I will present some new avenues that
enable fully reactive simulations of biomolecular systems shrinking the
spatial gap, and completely leaping over the timescale gap.