Title: Analysis of water-peptide dynamics using pair-copulas
Authors: Jutharath Voraprateep - Ramkhamhaeng University (Thailand) [presenting]
Abstract: It is considered an established fact that water plays the major role in protein motion. There is a close connection between the water dynamics and the protein conformational dynamics. We report on statistical analysis of such conformational dynamics obtained using classical molecular dynamics simulations with explicit water. We investigate specific moments in time when one of the dihedral angles of a simulated protein makes a large amplitude change causing a conformational transition in the peptide. We are interested in finding statistical correlations between the values of the angle at the moment of transition and several moments in advance of the transition. We also investigate how these correlations change when conditioned on the presence of water at different locations in space around the peptide. The challenge is in a large number of parameters that influence the conformational dynamics, which leads to multivariate probabilities. As the statistical tools, we use pair-copulas and the Kendall's tau correlation. We have found that the dynamics of peptides conformation possesses temporal correlations well in advance of the moments of conformational transitions.