CCB Seminar: Topological Data Analytic Approach for Discovering Biophysical Signatures in Protein Dynamics

Presenter: Wai Shing Tang (Brown University)

Topic: Topological Data Analytic Approach for Discovering Biophysical Signatures in Protein Dynamics

Identifying structural differences among proteins can be a non-trivial task. When contrasting ensembles of protein structures obtained from molecular dynamics simulations, biologically relevant features can be easily overshadowed by spurious fluctuations. In this talk, we present SINATRA Pro, a computational pipeline designed to robustly identify topological differences between two sets of protein structures. In case studies, SINATRA Pro consistently outperforms other protein analysis methods in controlled experiments and identifies known minute conformational changes that have been validated by previous experimental and computational studies in protein systems of varying complexities.