1、,Hydration Number of Biomolecules Evaluated with THz Time-Domain Attenuated Total Reflection Spectroscopy,21世紀COE外国旅費補助出張報告会（2006年6月12日）,CLEO/QELS and PhAST分野説明発表内容、成果,物理学第一教室光物性研究室D1有川敬,会議名称：CLEO/QELS and PhAST 2006開催期間：2006年5月2126日開催場所：、州、,CLEO/QELS and PhAST,会議合同開催（昨年参加者5281人）,CLEO Topics,固体、半導体、
2、有機、増幅器非線形光学応用高強度、物理超高速光学、電気光学、応用,技術、応用薬学、生物学応用光通信、加工光、計測,分野説明（電磁波）,電磁波（11012）、波赤外線中間周波数帯位置電磁波。周波数領域様物理現象見。,配向緩和,分子内振動,電子遷移,分子間振動,X線回折,振動,0.1nm,1nm,10nm,波,近赤外,可視光,紫外,X線,g線,電波,中赤外,遠赤外,3THz100mm,30THz10mm,300THz1mm,3PHz100nm,300MHz1m,3GHz100mm,30GHz10mm,300GHz1m,THz領域,電波,光,領域物理現象,孤立分子（気体）回転準位巨大分子分子間振動（
3、有機分子）生体機能関係集団運動（生体高分子）固体振動強誘電（誘電体）電子集団励起（半導体）超伝導（超伝導体）液体水素結合（水）水和（水溶液）,電磁波用研究例,Nature Vol. 414 (2001),Build-up of collective behavior in an electron-hole plasma in GaAs,電磁波用研究例,違法薬物、危険物透視,線補完的光源,本研究対象,孤立分子（気体）回転準位巨大分子分子間振動（有機分子）生体機能関係集団運動（生体高分子）固体振動強誘電（誘電体）電子集団励起（半導体）超伝導（超伝導体）液体水素結合（水）水和（水溶液）,水和水,生体
4、分子,水,Hydration Number of Biomolecules Evaluated with THz Time-Domain Attenuated Total Reflection Spectroscopy,Takashi Arikawa*, Masaya Nagai, Koichiro TanakaDepartment of Physics, Kyoto University, Japan*JSPS Research Fellow,CLEO/QELS 06 Long beach, California, USA (May 21-26, 2006),Background of th
5、is study,Bio-molecule,H2O,H2O,Bulk water,ps,1 H. S. Frank and Wen Y. Wen, Disc. Faraday Soc., 24, 133 (1957),Hydration model of biomolecule1,Hydrated water,Protein foldingExpression of biological function,What is the role of water?,Hydrated water,Interaction between biomolecule and water,One indicat
6、or of the strength of interaction between biomolecule and water,10ms ns,Hydration of Sucrose(C12H22O11),MD calc320.8,1 H. Kawai et al., Cryobiology 29, 599 (1992)2 C. Branca et al., J. Phys. Chem. B 105, 10140 (2001)3 A. Lerbret et al., J. Phys. Chem. B, 109, 11046 (2005),Hydrated Water,Purpose of T
7、his Study,Evaluate the whole hydration number of biomoleculesfrom THz dielectric properties of water solution.,Method : THz Time-domain Attenuated Total Reflection Spectroscopy1,1 H. Hirori et al., Opt. Express 13, 10801 (2005) K. Tanaka CLEO/IQEC 06, CMCC1,Dielectric Constant of Sucrose Solution, D
8、ecrease of bulk water & Increase of hydrated water,A solution with higher concentration has smaller absorption (ei),No dispersion around 1.45 THz,Characteristics of dielectric response in water solution, Sucrose is surrounded by hydrated water,High frequency tail of debye relaxation of bulk water,Mo
9、lecule,Molecule,Binary Mixture Model(Onsagers Local Field theory),Onsagers theory1,Lorentz field,Approximate calculation of local field,1 N. E. Hill “Dielectric Properties and Molecular Behaviour”,Considering the effectof permanent dipole,Sucrose,Orientational Polarizability of Sucrose,Different val
10、ue of polarizabilitydepending on the concentration,Reason : Hydration effect is not considered,Physically inconsistent,Orientational Polarizability 10-12Cm2V-1,Modified Binary Mixture Model,Bulk water,Hydrated water : set orientational polarizability to zero,AssumptionVolume of hydrated sucrose Volu
11、me of sucrose,Determination of Hydration Number & Polarizability,nH=19.3,Orientational Polarizability 10-12Cm2V-1,Orientational Polarizability 10-12Cm2V-1,Hydration number is 19.3(MD calculation : 20.8)Orientational polarizability is zero,Hydration Number,1 (MD calculation) A. Lerbret et al., J. Phy
12、s. Chem. B 109, 11046 (2005)2 (Monte Carlo method) T. K. Kim et al., J. Mol. Liquids 59, 179 (1994),Determining Condition of hydration number,Zero-Polarizability condition,(Onsagers Model),*J. Higo et al., Proc. Natl. Acad. Sci. U.S.A. 98 (11) 5961 (2001 ),Hydration number is determined so that the
13、vector sum of permanent dipoles of solute and hydrated water becomes zero,Orientational Polarizability 10-12Cm2V-1,Formula for Hydration Number and Isotope Effect,Summary,Hydration number is determined so that the vector sum of permanent dipoles of solute and hydrated water becomes zero.Hydration nu
14、mber is determined by static dielectric constant of solution es, volume of a solute a3, and high frequency polarizability of solute and solvent as(w).Evaluated hydration numbers are in good agreement with MD calculation results (in the case of disaccharides).,Hydration of biologically-relevant molecules studied by THz TD-ATR spectroscopy,電磁波水溶液中生体分子水和研究用研究例他大会議、多聴衆前、内容的講演思,発表成果,
