Coarse-Grained Computational Mechanics for Protein Dynamics

摘要

Normal mode analysis (NMA) is an effective method for analyzing the dynamics of protein structures. Elastic network model (ENM) based NMA is widely adopted due to its simplicity and robustness. Despite the simplicity of ENM, still long computation time is needed for supra molecular protein structures. We extended ENM with coarse-graining methods such as condensation and component mode synthesis. In this research, we combine formerly introduced two methods in one process. By adopting these two methods it was possible to decrease computation time keeping the accuracy of predicting structural measures as similar as to ENM.