Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems

Fragment Molecular Orbital-based Molecular Dynamics (FMO-MD) is an ab initio molecular dynamics method based on the Fragment Molecular Orbital method. FMO-MD is a general tool for quantum-mechanical MD simulations of large molecular systems that works because of the high parallel efficiency and accuracy of FMO. We review the methodology of FMO-MD and its applications to the conformation sampling of formaldehyde in a solvent, the direct simulation of hydrolysis of methyl diazonium cation, and the comparison of free energy profiles of the Menschutkin reaction in the presence and absence of the solvent. Based on these studies, we compare FMO-MD with other MD methods and discuss the future prospects of the FMO-MD method. (C) 2008 Elsevier B.V. All rights reserved.