Molecular dynamics (MD) simulations have become a
key method for exploring the dynamic behavior of
macromolecules and studying their structure-to-function
relationships. In proteomics, they are crucial for extending
the understanding of several processes related to protein
function, e.g., protein conformational diversity, binding
pocket analysis, protein folding, ligand binding, and its
influence on signaling, to name a few. Nevertheless, the
investigation of the large amounts of information generated
by MD simulations is a far from trivial challenge.
In this special session, we call for new research
on computational techniques and machine learning (ML)
algorithms that can provide efficient solutions for the
diverse problems that entail the analysis of MD simulation
data in their different areas of application.
Topics of interest include, but are not limited
to:
- -Sampling techniques in MD simulations
- -Potential Energy Surfaces
- -Detection of Rare Events
- -Transition Pathways analytics
- -Visualization techniques for MD
- -Feature representations for molecular structures
- -Deep learning architectures for MD simulations
- -Generative Models for MD
Organizers:
Associate
Prof. Caroline König, Computer Science
Department at Universitat Politècnica de Catalunya, UPC
BarcelonaTech, in Barcelona, Spain.
Caroline König is associate professor with the Computer
Science Department at Universitat Politècnica de Catalunya,
UPC BarcelonaTech, , in Barcelona, Spain, as well as
postdoctoral researcher for the ‘ML-PROMOLDYN’ Spanish
research project. She is involved in the development of
artificial intelligence applications for the analysis of
molecular dynamics data in proteomics. Her research
interests are on ML approaches for automatic feature
extraction from multimodal sequential data, anomaly
detection and explainability of ML models.
Prof. Alfredo
Vellido, Universitat Politècnica de
Catalunya.
Alfredo Vellido is full professor at Universitat Politècnica
de Catalunya, UPC BarcelonaTech, in Barcelona, Spain. He is
member of the Spanish IABiomed and CIBER-BBN networks and
Chair of the Explainable Machine Learning (EXML) Task Force
for the IEEE-CIS Data Mining and Big Data Analytics
Technical Committee. He has over 25 years of experience on
biomedical applications of ML and bioinformatics, areas in
which he has published widely.