CMSP Seminar (Atomistic Simulation Webinar Series): 2 March at 16:30, Prof. Carter Tribley Butts

[CMSP Seminars Secretariat]

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Atomistic Simulation Webinar Series
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WEBINAR_

via Zoom



** * * Wednesday, 2 March 2022 at 16:30*** * **

Speaker:*Prof. Carter Tribley Butts *(University of California, Irvine, USA)


Title:***Some Kernel Tricks for Analyzing Molecular Trajectories
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Register in advance at:
https://zoom.us/meeting/register/tJUvcO-oqTkrG91WUn3xM_tgiiko17DrOOFc 
<https://www.google.com/url?q=https://zoom.us/meeting/register/tJUvcO-oqTkrG91WUn3xM_tgiiko17DrOOFc&sa=D&source=calendar&ust=1645653203015922&usg=AOvVaw1RmL99mGpCJFbNlBGBdy7Q> 

After registering, you will receive a confirmation email containing 
information about joining the seminar.


_Abstract_:

Advances in computational chemistry have allowed us to simulate 
molecular systems of ever-increasing complexity over ever longer time 
scales, but making sense of the resulting trajectory data remains a 
challenge.  Here, I describe a number of ways that kernel learning can 
be used as a tool for gaining insights from molecular dynamics 
simulations, with a particular eye to identifying features of use for 
subsequent computational or experimental investigation.  Specific 
applications include segmentation of macromolecular conformation spaces, 
identifying and characterizing separatrices separating trajectories 
bound for distinct product states, and characterizing the primary axes 
of variation in protein active site conformations.  In conjunction with 
the latter, I also describe how kernels can be used to capture feature 
spaces of particular theoretical interest, as illustrated by an 
application to the analysis of the active site dynamics of the 
SARS-CoV-2 main protease.


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CMSP Seminars support:OnlineCMSP at ictp.it  

CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

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