Leveraging elastic networks in a coarse-grained brownian simulation framework for protein conformational dynamics
Domenico Scaramozzino, Enrica Ruggeri, Mariia Feshyna…·Laura Orellana
This paper introduces a coarse-grained simulation framework combining Elastic Network Models and Brownian Dynamics to efficiently generate protein conformational ensembles, showing high accuracy in reproducing residue fluctuations and dominant motions.