Subarna Sasmal

Special Issue Published as part of The Journal of Physical Chemistry B special issue “At the Cutting Edge of Theoretical and Computational Biophysics”. 1. Introduction Click to copy section linkSection link copied! Molecular dynamics (MD) is a powerful approach for studying complex biochemical processes.

Special Issue Published as part of The Journal of Physical Chemistry B special issue “At the Cutting Edge of Theoretical and Computational Biophysics”. 1. Introduction Click to copy section linkSection link copied! Molecular dynamics (MD) is a powerful approach for studying complex biochemical processes.

Abstract Our ability to efficiently sample conformational transitions between two known states of a biomolecule using collective variable (CV) based sampling depends strongly on the choice of the CV. We previously reported a data-driven approach to clustering biomolecular configurations with a probabilistic clustering model termed ShapeGMM.