The Two-Step Clustering Approach for Metastable States Learning.

Abstract

Understanding the energy landscape and the conformational dynamics is crucial for studying many biological or chemical processes, such as protein–protein interaction and RNA folding. Molecular Dynamics (MD) simulations have been a major source of dynamic structure. Although many methods were proposed for learning metastable states from MD data, some key problems are still in need of further investigation. Here, we give a brief review on recent progresses in this field, with an emphasis on some popular methods belonging to a two-step clustering framework, and hope to draw more researchers to contribute to this area.