Datum / čas
Date(s) - 06.02.
11:00
Kategorie
Dear colleagues,
it is our pleasure to invite you to the following seminar organized by the IMPACT group and the Applied Algebra and Geometry (AAG) group:
Exploration-exploitation tradeoff for protein conformations and dynamics
Speaker: Eugen Hruška (Charles University) https://hruska-lab.github.io/
When: Tuesday 2024-02-06 at 11:00
Where: a) In-person: CIIRC Room B-670 (building B, floor 6)
b) Online: https://us06web.zoom.us/j/84090454387?pwd=Kpb27w161BAGabp4kpzYLaxP8JMJsD.1
(Meeting ID: 840 9045 4387, passcode: 063330)
http://impact.ciirc.cvut.cz/seminars/#seminar2024-02-06-hruska
Abstract:
While the folded structure of proteins can be rapidly estimated to some accuracy, the accurate estimation of protein conformational distributions and their dynamics is an open challenge. The different conformations and their dynamics play a frequent role in pharmaceutical questions. Experimental datasets of accurate protein conformational distributions are limited. Brute-force in silico estimation of protein conformational distributions at molecular mechanics accuracy is currently limited to small systems by computational resources. Here, we will discuss scaling high throughput simulation and representation of high-dimensional protein dynamics to larger systems. Furthermore, we will examine strategies to speed up the convergence and the connected exploration-exploitation tradeoff.
For more information on IMPACT seminars, please visit
http://impact.ciirc.cvut.cz/seminars
Kind regards,
Josef Sivic and Tomas Pajdla
josef.sivic@cvut.cz, pajdla@cvut.cz
IMPACT ( impact.ciirc.cvut.cz )
AAG ( aag.ciirc.cvut.cz )
Czech Institute of Robotics, Informatics and Cybernetics ( www.ciirc.cvut.cz )