Multi-scale Dynamics: Molecules to Cells

Описание: Speaker: Associate Professor Rommie Amaro, Principal Investigator, Amaro Lab, University of California (San Diego).

Abstract:
With exascale computing power on the horizon, computational studies have the opportunity to make unprecedented contributions to drug discovery efforts.

Steady increases in computational power, coupled with improvements in the underlying algorithms and available structural experimental data, are enabling new paradigms for discovery, wherein computationally predicted ensembles from large-scale biophysical simulations are being used in rational drug design efforts. Such investigations are driving discovery efforts in collaboration with leading experimentalists.

I will describe our work in this area that has provided key insights into the systematic incorporation of structural information resulting from state-of-the-art biophysical simulations into protocols for inhibitor and drug discovery, with emphasis on the discovery of novel druggable pockets that may not be apparent in crystal structures. 

I will also discuss how we are developing capabilities for multi-scale dynamic simulations that cross temporal scales from the picoseconds of macromolecular dynamics to the physiologically important time scales of cells (milliseconds to seconds).

Our efforts are driven by gaps in current abilities to connect across scales where it is already clear that new approaches and insights will translate into novel biomedical research discoveries and therapeutic strategies.

We apologise for the audio difficulties, which occur for about 10 minutes, halfway through this recording. *