Research Outline †
 Our laboratory furthers the research along the following themes, by using
our developed molecular orbital and charge equilibration methods.
 Elucidation of the DNA transcription mechanism based on the quantum
mechanical calculations
 Analysis of the charge transfer mechanism in DNA by the firstprinciple
molecular simulations
 Design of medicine inhibiting cancer metastasis based on the quantum mechanical calculations
Professor : Noriyuki Kurita †
 Affiliation  Toyohashi University of Technology 

Department of knowledgebased information engineering  Title  Associate Professor 

Fields of Research  Quantum biology 

Computational science  Biological information science  Degree  Tsukuba University 

Academic Societies  Physical society 

Biophysical society  Email 


Scholarly achievement †
Published papers in international journals (lastest 10 pepars) †
 "Specific interactions between androgen receptor and its ligand: ab initio molecular orbital calculations in water",
I. Kobayashi, R. Takeda, R. suzuki, K. Shimamura, H. Ishimura, R. Kadoya, N. Kurita, K. Kawai, M. TakimotoKamimura, Journal of Molecular Graphics and Modelling, 2017, 75, 383389.
 "Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor",
K. Shimamura, H. Ishimura, I. Kobayashi, R. Kadoya, N. Kurita, K. Kawai, M. TakimotoKamimura, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Effect of cofactorbinding on the specific interactions between androgen receptor and its ligand: ab initio molecular simulations",
I. Kobayashi, K. Shimamura, H. Ishimura, R. Kadoya, N. Kurita, K. Kawai, M. TakimotoKamimura, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Ab initio molecular simulations on the binding properties between mycobacterial FtsZ and its inhibitor",
M. Fujimori, R. Kadoya, S. Ota, K. Pavel, Y. Blume, N. Kurita, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Ab initio fragment molecular orbital calculations on the specific interactions between amyloid硫 peptides in an in vivo amyloid硫 fibril",
H. Ishimura, R. Kadoya, K. Shimamura, S. Ota, M. Fujimori, A. Okamoto, S. Shulga, N. Kurita, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Specific interactions between M. tuberculosis CYP130 and its inhibitors: molecular simulations using ab initio fragment molecular orbital method",
R. Kadoya, M. Fujimori, R. Takeda, T. Mizushima, P. Kamsri, P. Meewong, P. Pungpo, N. Kurita, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Ab initio molecular simulations on specific interactions between amyloid硫 peptide and new curcumin derivatives",
S. Ota, H. Ishimura, M. Fujimori, S. Shulga, N. Kurita N. Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Ab initio molecular simulations based on FMO method for proposing potent inhibitors to reverse transcriptase of HIV",
R. Takeda, R. Kadoya, I. Kobayashi, P. Kamsri, P. Meewong, P. Pungpo, N. Kurita, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Molecular simulations on specific interactions between 硫Sectretase and its inhibitors for the treatment of Alzheimers disease",
M. T. H. Khan, T. Murakawa, T. Okada, N. Kurita, Current Topics in Medicinal Chemistry, 2015, in press ???.
 "Influence of solvating water molecules on the attacking mechanisms of OHradical to DNA base pairs: DFT calculations in explicit waters",
K. Shimamura, N. Okutsu, E. Shimizu, S. Shulga, Y.B. Blume, V.I. Danilov, N. Kurita, Structural Chemistry, 2016, 27, 17931806, DOI 10.1007/s1122401608003.
Presentations and Proceedings at international conferences (lastest 5 presentations) †
 "Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor",
K. Shimamura, H. Ishimura, I. Kobayashi, R. Kadoya, N. Kurita, K. Kawai, M. TakimotoKamimura, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Effect of cofactorbinding on the specific interactions between androgen receptor and its ligand: ab initio molecular simulations",
I. Kobayashi, K. Shimamura, H. Ishimura, R. Kadoya, N. Kurita, K. Kawai, M. TakimotoKamimura, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Ab initio molecular simulations on the binding properties between mycobacterial FtsZ and its inhibitor",
M. Fujimori, R. Kadoya, S. Ota, K. Pavel, Y. Blume, N. Kurita, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Ab initio fragment molecular orbital calculations on the specific interactions between amyloid硫 peptides in an in vivo amyloid硫 fibril",
H. Ishimura, R. Kadoya, K. Shimamura, S. Ota, M. Fujimori, A. Okamoto, S. Shulga, N. Kurita, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
 "Specific interactions between M. tuberculosis CYP130 and its inhibitors: molecular simulations using ab initio fragment molecular orbital method",
R. Kadoya, M. Fujimori, R. Takeda, T. Mizushima, P. Kamsri, P. Meewong, P. Pungpo, N. Kurita, Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
Students †
Grade  Name  Email 

M2  Ryushi Kadoya   Hiromi Ishimura   Kanako Shimamura 
 M1  Shintaro Ota 
 Ittetu Kobayashi 
 Ryosuke Takeda 
 Mitsuki Fujimori 
 B4  Ryou Anan   Ayami Ara   Rie Suzuki   Haruki Sogawa   Syogo Tomioka  
@ Interlaboratory baseball competition 2016.
Contact us †
 Please send a email to the following web masters for a question about our web site.
 Tsubasa Okada
 Tomoyo Kasumi
 Kohta Araki

