Fragment molecular orbital method: application to molecular dynamics simulation, 'ab initio FMO-MD'

A quantum molecular simulation method applicable to biological molecules is proposed. Ab initio fragment molecular orbital method-based molecular dynamics (FMO-MD) combines molecular dynamics simulation with the ab initio fragment molecular orbital method. Here, FMO computes the force acting on each atom's nucleus while MD computes the nuclei's time-dependent evolutions. FMO-MD successfully simulated a small polypeptide, demonstrating the method's applicability to biological molecules. (C) 2003 Elsevier Science B.V. All rights reserved.