Biophysical Society Annual Meeting 2019
Date:
As science becomes increasingly interdisciplinary, the Biophysical Society Annual Meeting continues its long-held reputation for bringing together leading scientists from the all over the world who work at the interface of the life, physical, and computational sciences. The dynamic five-day Meeting provides attendees with opportunities to share their latest unpublished findings and learn the newest emerging techniques and applications. More information about the conference here
I presented a poster Defining conformational states of proteins using dimensionality reduction and clustering algorithms.
ABSTRACT:
Molecular dynamics (MD) simulations of proteins produce large data sets - long trajectories of atomic coordinates - and provide a representation of the sampling of a given molecule’s structural ensemble. A deep quantitative analysis using advanced machine learning techniques is a means to interpret MD trajectories. To visualize the conformational space of the molecule and properly identify conformational states, we suggest combining clustering methods and dimensionality reduction algorithms. We investigate different choices of features to represent individual structures, clustering algorithms, similarity metric, and methods to assign the number of clusters.