Author/Authors :
Komeiji، نويسنده , , Yuto and Nakano، نويسنده , , Tatsuya and Fukuzawa، نويسنده , , Kaori and Ueno، نويسنده , , Yutaka and Inadomi، نويسنده , , Yuichi and Nemoto، نويسنده , , Tadashi and Uebayasi، نويسنده , , Masami and Fedorov، نويسنده , , Dmitri G. and Kitaura، نويسنده , , Kazuo، نويسنده ,
Abstract :
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.
