Speaker: Benjamin Dalton 
Affiliation: Freie Universitaet Berlin


When described by a low-dimensional reaction coordinate, the rates of protein folding are determined by a subtle interplay between free-energy barriers and friction. While it is commonplace to extract free-energy profiles from molecular trajectories, a direct evaluation of friction is far more elusive, and one typically evaluates it indirectly via memoryless reaction rate theories. Here, using memory-kernel extraction methods founded on a generalised Langevin equation (GLE) formalism, we directly calculate the memory-dependent friction for eight fast-folding proteins, taken from a published set of large-scale molecular dynamics protein simulations. Our results reveal that, contrary to common expectation, friction is more important than free energy barriers in determining protein folding rates, particularly for larger proteins. We also show that proteins fold in a regime where the finite decay time of friction significantly reduces the folding times, in some instances by as much as a factor of 10, compared to predictions based on memoryless friction.

About Applied and computational maths seminars

Our seminars bring together UQ's applied and computational mathematics communities.

UQ and invited scientists deliver the presentations, which are informal and promote discussion.

We welcome suggestions for speakers and topics from staff, students and visitors, and encourage students to share their work.

Our seminars are usually held on Thursdays from 3pm to 4pm.

To suggest a topic or speaker, and for more information, contact Dr Dietmar Oelz or Dr Cecilia Gonzalez Tokman.


Priestley Building (67)
Room: 67-442