'Cutting Up Molecules' Enables Ultrafast Complex Molecular Simulations

Two Japanese professors enable rapid simulations of molecules through their research. Professor Stephan Irle and Yoshio Nishimoto at the Institute of Transformative Bio-Molecules (ITbM) of Nagoya University and Dr. Dmitri Fedorov of the National Institute of Advanced Industrial Science and Technology (AIST, Tsukuba) have developed a novel ultrafast quantum chemical method enabling rapid simulations of molecules containing more than a million atoms without detrimental loss in accuracy. This method consists of a combination of the Fragment Molecular Orbital (FMO) approach and the Density-Functional Tight-Binding (DFTB) method, called FMO-DFTB and has successfully evaluated large molecules including polypeptides, a DNA segment, a small protein and a fullerite surface.

The study, published online on September 22, 2014 in the journal, Journal of Chemical Theory and Computation, demonstrates a new quantum mechanical computational method achieving rapid and efficient simulation of complex molecular systems consisting of thousands to a million atoms.

Simulations using FMO-DFTB could be performed on small-scale PC clusters including desktop computers, which would be useful for biologists, chemists and material scientists investigating the reactivity and structure of complex molecular systems.



Source-Eurekalert