■Papers (2007~2012)
- H. Kikuchi, H. Fujisaki, T. Furuta, K. Okamoto, S. Leimkuhler, and T. Nishino,
Different inhibitory potency of febuxostat towards mammalian and bacterial xanthine oxidoreductases: insight from molecular dynamics,
Scientific Reports, 2:331: DOI: 10.1038/srep00331 (2012).
- Y. Matsunaga, H. Fujisaki, T. Terada, T. Furuta, K. Moritsugu, and A. Kidera,
Minimum Free Energy Path of Ligand-Induced Transition in Adenylate Kinase,
PLoS Comput. Biol. 8, e1002555 (2012).
- M. Shiga and H. Fujisaki,
A quantum generalization of intrinsic reaction coordinate using path integral centroid coordinate,
J. Chem. Phys. 136, 184103 (2012).
- H. Fujisaki, M. Shiga, and A. Kidera,
Onsager-Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple pathways,
J. Chem. Phys. 132, 134101 (2010); arXiv:1003.0971.
- H. Kagawa, H. Kikuchi, Q. Gao, and T. Ogihara,
Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain Using the PM6 Method,
J. Comput. Chem. Jpn. 9, 37-42 (2010).
- T. Ogihara, H. Kagawa, Q. Gao, and K. Mori,
A Study of the Molecular Structure of Phospholipids and the Aaggregation of Liposomes Using the Molecular Orbital Method,
J. Comput. Chem. Jpn. 9 43-46 (2010).
- 森 和英, 中野 隆, 松林 雄一, 香川 浩,
酸化チタン表面の触媒活性中心モデル,
J. Comput. Chem. Jpn. 9, 29-36 (2010).
- Hiroshi Fujisaki, Kiyoshi Yagi, John E. Straub, and Gerhard Stock,
Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces,
Int. J. Quant. Chem. 109 (2009) 2047-2057; arXiv:0807.1368.
- Yong Zhang, Hiroshi Fujisaki, and John E. Straub,
Direct evidence for mode-specific vibrational energy
relaxation from quantum time-dependent perturbation
theory. I. Five-coordinate ferrous iron porphyrin model,
J. Chem. Phys. 130, 025102 (2009).
- Yong Zhang, Hiroshi Fujisaki, and John E. Straub,
Mode Specific Vibrational Energy Relaxation of Amide
I and II Modes in N-Methylacetamide/Water Clusters:
The Intra- and Inter-Molecular Energy Transfer
Mechanisms,
J. Phys. Chem. A. 113 (2009) 3051-3060.
- T. Takami and H. Fujisaki,
Resonant Analytic Fields Applied to Generic Multi-state Systems,
arXiv:0806.4217; J. Mod. Opt. 56 (2009) 822-830.
- Hiroshi Fujisaki and Gerhard Stock,
Dynamic treatment of vibrational energy relaxation in a heterogeneous and fluctuating environment,
J. Chem. Phys. 129, 134110 (2008) (Top 20 Most downloaded articles in Oct. 2008); e-print arXiv:0807.1369.
- T. Takami and H. Fujisaki,
Analytic approach for controlling quantum states in complex systems,
Phys. Rev. E 75, 036219 (2007); e-print
arXiv:nlin/0701056.
- Y. Zhang, H. Fujisaki, and J.E. Straub,
Molecular Dynamics Study on the Solvent Dependent Heme Cooling Following Ligand Photolysis in Carbonmonoxy Myoglobin,
J. Phys. Chem. B 111, 3243-3250 (2007).
- H. Fujisaki, K. Yagi, K. Hirao, and J.E. Straub,
Quantum dynamics of N-methylacetamide studied by
vibrational configuration interaction method,
Chem. Phys. Lett. 443, 6-11 (2007); e-print q-bio arXiv:0706.1905.
- H. Fujisaki and J.E. Straub,
Vibrational energy relaxation (VER) of isotopically labelled
amide I modes in cytochrome c: Theoretical investigation of VER
rates and pathways,
J. Phys. Chem. B 111, 12017-12023 (2007); e-print q-bio arXiv:0707.2300.
- Y. Nakagawa, H. Kikuchi, and H. Takahashi,
Molecular analysis of TCR and peptide/MHC interaction using P18-I10-derived peptides with a single D-amino acid substitution,
Biophys. J. 92, 2570-2582 (2007).
■Review papers, Book chapters (2007~2012)
- 高見利也, 藤崎弘士,
複雑量子系の最適制御理論,
日本医科大学基礎科学紀要 41, in press (2012).
-
藤崎弘士, 古田忠臣, 岡本研, 菊地浩人,
理論生物物理と生化学を組み合わせた薬効研究 -- キサンチン酸化還元酵素と阻害剤フェブキソスタットの結合機序 --,
日本医科大学医学会誌 8（3）, 222 (2012).
- Hiroshi Fujisaki, Yong Zhang, and John E. Straub,
Non-Markovian theory of vibrational energy relaxation
and its applications to biomolecular systems,
Adv. Chem. Phys. 145, 1-33 (2011); arXiv:1003.4796.
- S. Fuchigami, Y. Matsunaga, H. Fujisaki, and A. Kidera,
Protein Functional Motion: Basic Concepts and Computational Methodologies,
Adv. Chem. Phys. 145, 35-82 (2011)
- 藤崎弘士,
生体分子における振動状態の量子ダイナミクスについて,
国士舘大学情報科学センター紀要 32, 62-67 (2011).
- 藤崎弘士,
生体分子におけるパスサーチおよびパスサンプリングについて,
日本医科大学基礎科学紀要 40, 83-98 (2011).
- A. Kidera, K. Moritsugu, Y. Matsunaga, and H. Fujisaki,
Molecular Dynamics Simulation of Proteins: Two Models of Anharmonic Dynamics,
in Proteins: Energy, Heat and Signal Flow (Computation in Chemistry),
edited by D.M. Leitner and J.E. Straub,
Taylor and Francis/CRC Press, London (2009).
- H. Kagawa,
Quantum Chemical Studies of the Myosin ATPase Mechanism,
J. Nippon Med. Sch. 74, 4-10 (2007).
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