[UCR_DataScience] Data Science talk by Prof. Chia-en Chang, Friday February 17th, 12-1pm, MRB Seminar Room

[Vassilis Tsotras]

The next Data Science seminar will be on Friday, February 17th, 
12:00-1:00pm at the MRB Seminar Room (1st floor).

**** Pizza and refreshments will be provided ****

To keep track of the number of attendees, please *register* at:
https://www.eventbrite.com/e/data-science-talk-tickets-544627033117

The talk will be given by *Prof. Chia-en Chang*, Department of 
Chemistry, UCR

*Title:*
Machine Learning Guided Modeling of Ligand-Protein Binding Energy 
Landscape: Applications in Small Molecule and Protein-based Drug Design.

*Abstract:*
Molecules in cells constantly move. The motions of proteins in living 
cells can be simple fluctuations or functional. Therefore, investigating 
protein dynamics is crucial for understanding protein function and for 
accurately compute ligand-protein binding free energy landscape. Because 
experimental structures are static conformations, classical or enhanced 
molecular dynamics (MD) simulations are commonly used for conformational 
sampling. Machine/deep learning approaches can then be used to analyze 
MD results and assist conformational sampling and energy calculations.

In this presentation, we will focus on modeling ligand-receptor 
binding/unbinding pathways to compute protein-drug binding 
thermodynamics and kinetics for drug development. We will show the 
binding free energy landscape constructed by Binding Kinetics Toolkit 
(BKiT), a program using post-analysis, principal component analysis and 
milestoning theory to predict drug binding kinetics. We will also 
discuss use of machine learning and deep learning to enhance protein 
conformational sampling to model protein conformational transition and 
other applications.


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Sponsored by the UCR Data Science Center, the purpose of the Data 
Science Seminars is to foster collaborations between "core" Data Science 
faculty (from CSE/ECE/Stat Departments) and faculty/visitors from other 
sciences that face Data Science problems in their research. These 
informal gatherings are open to interested faculty and graduate 
students. Each meeting will start with a talk describing research 
problems and then a discussion will follow for questions, open problems, 
ideas for possible collaborations etc.

A full list of previous seminars appears at:
http://datascience.ucr.edu/seminars

Forward this email to other colleagues or graduate students in your lab 
that may be interested. Moreover, if you are interested in giving a Data 
Science related talk, please contact me (tsotras at cs.ucr.edu).

Sincerely,
Vassilis Tsotras
Professor, CSE Department
Director, Data Science Major

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