The central theme of Irle's work is the quantum chemical study of complex systems. On the basis of approximate density functional theory (DFT) techniques, his group can conduct the routine, fully quantum chemical simulation of large molecular systems containing 1000's of atoms on timescales into the 10's of nanoseconds, and thus provide a theoretical means to understand and design efficient chemical synthesis in complex molecular environments and to characterize and create novel molecules for bio-related applications. In this Institute, he will mainly apply his density-functional tight-binding (DFTB) method for the understanding of ligand-protein interactions as well as the rational design of fluorescent molecules for bio-imaging, collaborating with virtually all members.

Research Highlights

• Carbon nanotubes grown in combustion flames
• Ultrafast complex molecular simulations by 'cutting up molecules'
• Small molecules change biological clock rhythm
• Small molecule slows down ticking of the biological clock

Press

• ITbM's research highlighted in Asia Research News 2015 magazine

Selected Publications

• Oshima, T.; Yamanaka, I.; Kumar, A.; Yamaguchi, J.; Nishiwaki-Ohkawa, T.; Muto, K.; Kawamura, R.; Hirota, T.; Yagita, K.; Irle, S.; Kay, S. A.; Yoshimura, T.; Itami, K. Angew. Chem. Int. Ed. 2015, 54, 7193-7197. C-H Activation generates period-shortening molecules that target Cryptochrome in the mammalian circadian clock. DOI: 10.1002/anie.201502942
• Nishimoto, Y.; Fedorov, D.G.; Irle, S. J. Chem. Theory Comput. 2014, 10, 4801-4812. Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method. DOI: 10.1021/ct500489d
• Suzuki, N.; Fukazawa, A.; Nagura, K.; Saito, S.; Kitoh-Nishioka, H.; Yokogawa, D.; Irle, S.; Yamaguchi, S. Angew. Chem. Int. Ed. 2014, 53, 8231-8235. A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence. DOI: 10.1002/anie.201404867