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.