All-atom Molecular Dynamics Simulation Study ofSelf-assemblies of Amphiphilic Molecules in Solution

Abstract

Recent progress in supercomputers has been enabling large-scale (~O(10 nm)) and/or long-time (~O(1 μs)) molecular dynamics (MD) calculations, where all-atom MD calculations provide us with microscopic insights into physico-chemical properties of self-assemblies of amphiphilic molecules in solution such as micelles, bilayers, and protein complexes. Here, we present a brief review of our recent calculations for these systems.