Research Highlights

Ultrafast complex molecular simulations by 'cutting up molecules'

Abstract:

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.

Journal Information:

"Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method" by Yoshio Nishimoto, Dmitri G. Fedorov, and Stephan Irle is published online on September 22, 2014 in the Journal of Chemical Theory and Computation. J. Chem. Theory Comput., 2014, Vol. 10, pages 4801 - 4812. Selected as a cover picture.

DOI: 10.1021/ct500489d

Links:

• Press Release


Professor Stephan Irle： http://www.itbm.nagoya-u.ac.jp/en_backup/members/s-irle/

　　　　　　　 Prof. Irle

Media Coverage and Related Links:

• EurekAlert! "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 4, 2014)
• Phys.Org "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Science Codex "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• BrightSurf "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Nanowerk "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Science Newsline "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• technobahn "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Biocompare "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Ultrafast complex molecular simulations by 'cutting up molecules' featured in Breaking News (Dec 5, 2014) RevoScience (Dec 10, 2014)
• ResearchSEA "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Science Daily "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Press News "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• ACS in the News "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 5, 2014)
• Media India "'Cutting Up Molecules' Enables Ultrafast Complex Molecular Simulations" (Dec 6, 2014)
• News Medical "New quantum mechanical computational method attains rapid simulation of complex molecular systems" (Dec 7, 2014)
• Innovations Report "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 8, 2014)
• Scientific Computing "Cutting-up Molecules for Ultrafast Complex Molecular Simulations" (Dec 8, 2014)
• Azo Nano "ITbM Researchers Develop Ultrafast Quantum Chemical Technique for Rapid Molecular Simulations" (Dec 8, 2014)
• Chemistry News "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 9, 2014)
• apptheneum "Ultrafast complex molecular simulations by 'cutting up molecules'" (Dec 15, 2014)

2014-12-05

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