Special Seminar Announcement

Date
Fri, Apr 27, 2018 4:00 pm - 5:00 pm
Location
3219 Chemistry Building

Description

Speaker: Simon Olsson, Free University of Berlin

Title: Models of Protein Molecular Kinetics from Simulation and Experiment

Abstract: Conformational change plays a critical role in protein function. The mapping out of these conformational states and their mutual exchange rates therefore constitutes an important problem in modern biophysics. Integrated analysis of multiple off-equilibrium molecular dynamics simulations via probabilistic and machine learning techniques in principle allow us to achieve this goal. However, these approaches will intrinsically be limited by the accuracy of the employed simulation model.
In this talk I will discuss ways we can validate kinetic models using accurate biophysical data [1] and and how we can overcome inaccuracies in cases where agreement with experimental data is not satisfactory [2].

[1] Olsson & Noé “Mechanistic models of chemical exchange induced relaxation in protein NMR” JACS 2017
[2] Olsson et al. “Combining experimental and simulation data of molecular processes via
augmented Markov models” PNAS 2017