Rare Event Sampling of Biomolecules Based on Distributed Computing

Abstract

Rare events relevant to the biological functions are induced in long-time scales. Generally, it is difficult to identify the rare events of biomolecules due to the limitation of current accessible time scales of normal MD simulations. To identify the rare events efficiently, we have developed several rare event sampling methods based on distributed computing. In the present paper, we review one of our rare event sampling methods called outlier flooding method (OFLOOD) and introduce its applications to mini-proteins in order to elucidate their folding pathways.