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Volumn 133, Issue 9, 2014, Pages 1-10

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer

Author keywords

7 Azaindole dimer; Nuclear quantum effect; Path integral simulation

Indexed keywords


EID: 84940879870     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-014-1553-y     Document Type: Article
Times cited : (3)

References (51)
  • 2
    • 0028840256 scopus 로고
    • DNA models: mutations caught in the act
    • COI: 1:CAS:528:DyaK2MXpsVyls7s%3D
    • Goodman MF (1995) DNA models: mutations caught in the act. Nature 378(6554):237–238
    • (1995) Nature , vol.378 , Issue.6554 , pp. 237-238
    • Goodman, M.F.1
  • 3
    • 0014527869 scopus 로고
    • Excited-state two-proton tautomerism in hydrogen-bonded n-heterocyclic base pairs
    • COI: 1:STN:280:DyaF1M3lvFehsA%3D%3D
    • Al-Taylor C, Ashraf el-Bayoumi M, Kasha M (1969) Excited-state two-proton tautomerism in hydrogen-bonded n-heterocyclic base pairs. Proc Natl Acad Sci 63(2):253–260
    • (1969) Proc Natl Acad Sci , vol.63 , Issue.2 , pp. 253-260
    • Al-Taylor, C.1    Ashraf el-Bayoumi, M.2    Kasha, M.3
  • 4
    • 0034321324 scopus 로고    scopus 로고
    • Photophysics of 7-azaindole, tts doubly-H-bonded base-pair, and corresponding proton-transfer-tautomer dimeric species, via defining experimental and theoretical results
    • COI: 1:CAS:528:DC%2BD3cXnsFyltL4%3D
    • Catalan J, Kasha M (2000) Photophysics of 7-azaindole, tts doubly-H-bonded base-pair, and corresponding proton-transfer-tautomer dimeric species, via defining experimental and theoretical results. J Phys Chem A 104(46):10812–10820
    • (2000) J Phys Chem A , vol.104 , Issue.46 , pp. 10812-10820
    • Catalan, J.1    Kasha, M.2
  • 5
    • 0029646568 scopus 로고
    • Femtosecond molecular-dynamics of tautomerization in model base-pairs
    • COI: 1:CAS:528:DyaK2MXpsVylsLc%3D
    • Douhal A, Kim SK, Zewail AH (1995) Femtosecond molecular-dynamics of tautomerization in model base-pairs. Nature 378(6554):260–263
    • (1995) Nature , vol.378 , Issue.6554 , pp. 260-263
    • Douhal, A.1    Kim, S.K.2    Zewail, A.H.3
  • 6
    • 46049097337 scopus 로고    scopus 로고
    • Excited-state double-proton transfer in a model DNA base pair: resolution for stepwise and concerted mechanism controversy in the 7-azaindole dimer revealed by frequency- and time-resolved spectroscopy
    • COI: 1:CAS:528:DC%2BD1cXotFersb0%3D
    • Sekiya H, Sakota K (2008) Excited-state double-proton transfer in a model DNA base pair: resolution for stepwise and concerted mechanism controversy in the 7-azaindole dimer revealed by frequency- and time-resolved spectroscopy. J Photochem Photobiol C Photochem Rev 9(2):81–91
    • (2008) J Photochem Photobiol C Photochem Rev , vol.9 , Issue.2 , pp. 81-91
    • Sekiya, H.1    Sakota, K.2
  • 7
    • 34547492394 scopus 로고    scopus 로고
    • Double proton transfer dynamics of model DNA base pairs in the condensed phase
    • COI: 1:CAS:528:DC%2BD2sXmt1aktLg%3D
    • Kwon OH, Zewail AH (2007) Double proton transfer dynamics of model DNA base pairs in the condensed phase. Proc Natl Acad Sci USA 104(21):8703–8708
    • (2007) Proc Natl Acad Sci USA , vol.104 , Issue.21 , pp. 8703-8708
    • Kwon, O.H.1    Zewail, A.H.2
  • 8
    • 0000062004 scopus 로고    scopus 로고
    • Excitation-wavelength dependence of the femtosecond fluorescence dynamics of 7-azaindole dimer: further evidence for the concerted double proton transfer in solution
    • COI: 1:CAS:528:DC%2BD3MXns1ajt7g%3D
    • Takeuchi S, Tahara T (2001) Excitation-wavelength dependence of the femtosecond fluorescence dynamics of 7-azaindole dimer: further evidence for the concerted double proton transfer in solution. Chem Phys Lett 347(1–3):108–114
    • (2001) Chem Phys Lett , vol.347 , Issue.1-3 , pp. 108-114
    • Takeuchi, S.1    Tahara, T.2
  • 9
    • 34248384930 scopus 로고    scopus 로고
    • The answer to concerted versus step-wise controversy for the double proton transfer mechanism of 7-azaindole dimer in solution
    • COI: 1:CAS:528:DC%2BD2sXkt1emsLo%3D
    • Takeuchi S, Tahara T (2007) The answer to concerted versus step-wise controversy for the double proton transfer mechanism of 7-azaindole dimer in solution. Proc Natl Acad Sci USA 104(13):5285–5290
    • (2007) Proc Natl Acad Sci USA , vol.104 , Issue.13 , pp. 5285-5290
    • Takeuchi, S.1    Tahara, T.2
  • 10
    • 0031237219 scopus 로고    scopus 로고
    • Double proton transfer reaction of 7-azaindole dimer and complexes studied by time-resolved thermal lensing technique
    • COI: 1:CAS:528:DyaK2sXlsFKiu78%3D
    • Suzuki T, Okuyama U, Ichimura T (1997) Double proton transfer reaction of 7-azaindole dimer and complexes studied by time-resolved thermal lensing technique. J Phys Chem A 101(38):7047–7052
    • (1997) J Phys Chem A , vol.101 , Issue.38 , pp. 7047-7052
    • Suzuki, T.1    Okuyama, U.2    Ichimura, T.3
  • 11
    • 0011682612 scopus 로고
    • A transient absorption and two-step laser excitation fluorescence study of the double proton transfer of 7-azaindole H-bonded dimers in 3-methylpentane
    • COI: 1:CAS:528:DyaL2cXmtlOks70%3D
    • Tokumura K, Watanabe Y, Itoh M (1984) A transient absorption and two-step laser excitation fluorescence study of the double proton transfer of 7-azaindole H-bonded dimers in 3-methylpentane. Chem Phys Lett 111(45):379–382
    • (1984) Chem Phys Lett , vol.111 , Issue.45 , pp. 379-382
    • Tokumura, K.1    Watanabe, Y.2    Itoh, M.3
  • 12
    • 0005646864 scopus 로고
    • Deuterium isotope effects of excited-state and ground-state double-proton-transfer processes of the 7-azaindole H-bonded dimer in 3-methylpentane
    • COI: 1:CAS:528:DyaL28XitFKhu7k%3D
    • Tokumura K, Watanabe Y, Itoh M (1986) Deuterium isotope effects of excited-state and ground-state double-proton-transfer processes of the 7-azaindole H-bonded dimer in 3-methylpentane. J Phys Chem 90(11):2362–2366
    • (1986) J Phys Chem , vol.90 , Issue.11 , pp. 2362-2366
    • Tokumura, K.1    Watanabe, Y.2    Itoh, M.3
  • 13
    • 33845283410 scopus 로고
    • Photochemistry of transient tautomer of 7-azaindole hydrogen-bonded dimer studied by two-step laser excitation fluorescence measurements
    • COI: 1:CAS:528:DyaL2sXhsFGlu7Y%3D
    • Tokumura K, Watanabe Y, Udagawa M, Itoh M (1987) Photochemistry of transient tautomer of 7-azaindole hydrogen-bonded dimer studied by two-step laser excitation fluorescence measurements. J Am Chem Soc 109(5):1346–1350
    • (1987) J Am Chem Soc , vol.109 , Issue.5 , pp. 1346-1350
    • Tokumura, K.1    Watanabe, Y.2    Udagawa, M.3    Itoh, M.4
  • 14
    • 0035909764 scopus 로고    scopus 로고
    • Structure of hydrogen-bonded clusters of 7-azaindole studied by IR dip spectroscopy and ab initio molecular orbital calculation
    • COI: 1:CAS:528:DC%2BD3MXmvF2iurc%3D
    • Yokoyama H, Watanabe H, Omi T, Ishiuchi S-I, Fujii M (2001) Structure of hydrogen-bonded clusters of 7-azaindole studied by IR dip spectroscopy and ab initio molecular orbital calculation. J Phys Chem A 105(41):9366–9374
    • (2001) J Phys Chem A , vol.105 , Issue.41 , pp. 9366-9374
    • Yokoyama, H.1    Watanabe, H.2    Omi, T.3    Ishiuchi, S.-I.4    Fujii, M.5
  • 15
    • 84863668462 scopus 로고    scopus 로고
    • Structure and intermolecular vibrations of 7-azaindole-water 2:1 complex in a supersonic jet expansion: laser-induced fluorescence spectroscopy and quantum chemistry calculation
    • COI: 1:CAS:528:DC%2BC38XptFChs7c%3D
    • Hazra MK, Mukherjee M, Ramanathan V, Chakraborty T (2012) Structure and intermolecular vibrations of 7-azaindole-water 2:1 complex in a supersonic jet expansion: laser-induced fluorescence spectroscopy and quantum chemistry calculation. J Chem Sci 124(1):131–139
    • (2012) J Chem Sci , vol.124 , Issue.1 , pp. 131-139
    • Hazra, M.K.1    Mukherjee, M.2    Ramanathan, V.3    Chakraborty, T.4
  • 16
    • 0037197927 scopus 로고    scopus 로고
    • The concerted mechanism of photo-induced biprotonic transfer in 7-azaindole dimers: a model for the secondary evolution of the classic C2h dimer and comparison of four mechanisms
    • COI: 1:CAS:528:DC%2BD38XjslWgt7w%3D
    • Catalan J, Perez P, del Valle JC, de Paz JLG, Kasha M (2002) The concerted mechanism of photo-induced biprotonic transfer in 7-azaindole dimers: a model for the secondary evolution of the classic C2h dimer and comparison of four mechanisms. Proc Natl Acad Sci 99(9):5799–5803
    • (2002) Proc Natl Acad Sci , vol.99 , Issue.9 , pp. 5799-5803
    • Catalan, J.1    Perez, P.2    del Valle, J.C.3    de Paz, J.L.G.4    Kasha, M.5
  • 17
    • 34547668635 scopus 로고    scopus 로고
    • Unraveling the structure of hydrogen bond stretching mode infrared absorption bands: an anharmonic density functional theory study on 7-azaindole dimers
    • Dreyer J (2007) Unraveling the structure of hydrogen bond stretching mode infrared absorption bands: an anharmonic density functional theory study on 7-azaindole dimers. J Chem Phys 127(5):054309
    • (2007) J Chem Phys , vol.127 , Issue.5 , pp. 054309
    • Dreyer, J.1
  • 18
    • 33750934763 scopus 로고    scopus 로고
    • Ultrafast dynamics of vibrational N–H stretching excitations in the 7-azaindole dimer
    • COI: 1:CAS:528:DC%2BD28Xht1Wltb7L
    • Dwyer JR, Dreyer J, Nibbering ETJ, Elsaesser T (2006) Ultrafast dynamics of vibrational N–H stretching excitations in the 7-azaindole dimer. Chem Phys Lett 432(13):146–151
    • (2006) Chem Phys Lett , vol.432 , Issue.13 , pp. 146-151
    • Dwyer, J.R.1    Dreyer, J.2    Nibbering, E.T.J.3    Elsaesser, T.4
  • 19
    • 77749234289 scopus 로고    scopus 로고
    • Infrared spectroscopy of jet-cooled tautomeric dimer of 7-azaindole: a model system for the ground-state double proton transfer reaction
    • COI: 1:CAS:528:DC%2BD1MXhsFSrtrnI
    • Ishikawa H, Yabuguchi H, Yamada Y, Fujihara A, Fuke K (2010) Infrared spectroscopy of jet-cooled tautomeric dimer of 7-azaindole: a model system for the ground-state double proton transfer reaction. J Phys Chem A 114(9):3199–3206
    • (2010) J Phys Chem A , vol.114 , Issue.9 , pp. 3199-3206
    • Ishikawa, H.1    Yabuguchi, H.2    Yamada, Y.3    Fujihara, A.4    Fuke, K.5
  • 20
    • 84882263470 scopus 로고    scopus 로고
    • Deuteration effect on the NH/ND stretch band of the jet-cooled 7-azaindole and its tautomeric dimers: relation between the vibrational relaxation and the ground-state double proton-transfer reaction
    • COI: 1:CAS:528:DC%2BC3sXksF2qtLs%3D
    • Ishikawa H, Nakano T, Takashima T, Yabuguchi H, Fuke K (2013) Deuteration effect on the NH/ND stretch band of the jet-cooled 7-azaindole and its tautomeric dimers: relation between the vibrational relaxation and the ground-state double proton-transfer reaction. Chem Phys 419:101–106
    • (2013) Chem Phys , vol.419 , pp. 101-106
    • Ishikawa, H.1    Nakano, T.2    Takashima, T.3    Yabuguchi, H.4    Fuke, K.5
  • 21
    • 23844533009 scopus 로고    scopus 로고
    • Vibrational spectroscopy of the G-C base pair:‰ experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings
    • COI: 1:CAS:528:DC%2BD2MXmtVCgsrc%3D
    • Brauer B, Gerber RB, Kabelac M, Hobza P, Bakker JM, Abo Riziq AG, de Vries MS (2005) Vibrational spectroscopy of the G-C base pair:‰ experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings. J Phys Chem A 109(31):6974–6984
    • (2005) J Phys Chem A , vol.109 , Issue.31 , pp. 6974-6984
    • Brauer, B.1    Gerber, R.B.2    Kabelac, M.3    Hobza, P.4    Bakker, J.M.5    Abo Riziq, A.G.6    de Vries, M.S.7
  • 22
    • 40149104682 scopus 로고    scopus 로고
    • Geometric isotope effect on the N2H7+ cation and N2H5− anion by ab initio path integral molecular dynamics simulation
    • COI: 1:CAS:528:DC%2BD1cXltVKqs78%3D
    • Ishibashi H, Hayashi A, Shiga M, Tachikawa M (2008) Geometric isotope effect on the N2H7+ cation and N2H5− anion by ab initio path integral molecular dynamics simulation. ChemPhysChem 9(3):383–387
    • (2008) ChemPhysChem , vol.9 , Issue.3 , pp. 383-387
    • Ishibashi, H.1    Hayashi, A.2    Shiga, M.3    Tachikawa, M.4
  • 23
    • 67650096484 scopus 로고    scopus 로고
    • First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine–cytosine base pair
    • COI: 1:CAS:528:DC%2BD1MXptVGgs7g%3D
    • Yagi K, Karasawa H, Hirata S, Hirao K (2009) First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine–cytosine base pair. ChemPhysChem 10(9–10):1442–1444
    • (2009) ChemPhysChem , vol.10 , Issue.9-10 , pp. 1442-1444
    • Yagi, K.1    Karasawa, H.2    Hirata, S.3    Hirao, K.4
  • 24
    • 77955824113 scopus 로고    scopus 로고
    • Enol tautomers of Watson–Crick base pair models are metastable because of nuclear quantum effects
    • Pérez A, Tuckerman ME, Hjalmarson HP, von Lilienfeld OA (2010) Enol tautomers of Watson–Crick base pair models are metastable because of nuclear quantum effects. J Am Chem Soc 132(33):11510–11515. doi:10.1021/ja102004b
    • (2010) J Am Chem Soc , vol.132 , Issue.33 , pp. 11510-11515
    • Pérez, A.1    Tuckerman, M.E.2    Hjalmarson, H.P.3    von Lilienfeld, O.A.4
  • 25
    • 84884905707 scopus 로고    scopus 로고
    • Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs
    • COI: 1:CAS:528:DC%2BC3sXht1Wru7bF
    • Daido M, Kawashima Y, Tachikawa M (2013) Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs. J Comput Chem 34(28):2403–2411
    • (2013) J Comput Chem , vol.34 , Issue.28 , pp. 2403-2411
    • Daido, M.1    Kawashima, Y.2    Tachikawa, M.3
  • 26
    • 81555209697 scopus 로고    scopus 로고
    • Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair
    • COI: 1:CAS:528:DC%2BC3MXhsV2murfE
    • Daido M, Koizumi A, Shiga M, Tachikawa M (2011) Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair. Theor Chem Acc 130(2–3):385–391
    • (2011) Theor Chem Acc , vol.130 , Issue.2-3 , pp. 385-391
    • Daido, M.1    Koizumi, A.2    Shiga, M.3    Tachikawa, M.4
  • 27
    • 35448937584 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements
    • COI: 1:CAS:528:DC%2BD2sXhtlequr7N
    • Stewart JJP (2007) Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements. J Mol Model 13(12):1173–1213
    • (2007) J Mol Model , vol.13 , Issue.12 , pp. 1173-1213
    • Stewart, J.J.P.1
  • 28
    • 84956818389 scopus 로고    scopus 로고
    • MOPAC2009 (2008) James J. P. Stewart, Stewart computational chemistry. Colorado Spring, CO, USA
    • MOPAC2009 (2008) James J. P. Stewart, Stewart computational chemistry. Colorado Spring, CO, USA. http://OpenMOPAC.net
  • 29
    • 4243539377 scopus 로고
    • Electronic structure calculations on workstation computers: the program system turbomole
    • COI: 1:CAS:528:DyaK3cXkt1yrtg%3D%3D
    • Ahlrichs R, Baer M, Haeser M, Horn H, Koelmel C (1989) Electronic structure calculations on workstation computers: the program system turbomole. Chem Phys Lett 162(3):165–169
    • (1989) Chem Phys Lett , vol.162 , Issue.3 , pp. 165-169
    • Ahlrichs, R.1    Baer, M.2    Haeser, M.3    Horn, H.4    Koelmel, C.5
  • 31
    • 36449000062 scopus 로고
    • Nosé–Hoover chains: the canonical ensemble via continuous dynamics
    • Martyna GJ, Klein ML, Tuckerman M (1992) Nosé–Hoover chains: the canonical ensemble via continuous dynamics. J Chem Phys 97(4):2635–2643
    • (1992) J Chem Phys , vol.97 , Issue.4 , pp. 2635-2643
    • Martyna, G.J.1    Klein, M.L.2    Tuckerman, M.3
  • 32
    • 84892594799 scopus 로고    scopus 로고
    • Ab initio path integral molecular dynamics study of the nuclear quantum effect on out-of-plane ring deformation of hydrogen maleate anion
    • COI: 1:CAS:528:DC%2BC3sXhvFSqtrfK
    • Kawashima Y, Tachikawa M (2014) Ab initio path integral molecular dynamics study of the nuclear quantum effect on out-of-plane ring deformation of hydrogen maleate anion. J Chem Theory Comput 10(1):153–163
    • (2014) J Chem Theory Comput , vol.10 , Issue.1 , pp. 153-163
    • Kawashima, Y.1    Tachikawa, M.2
  • 33
    • 34249764645 scopus 로고    scopus 로고
    • American Chemical Society (ACS)
    • Marx D, Parrinello M (1994) Ab initio path-integral molecular dynamics. Z Phys B Condens Matter 95 (Copyright (C) 2014 American Chemical Society (ACS). All Rights Reserved.):143–144
    • (2014) All Rights Reserved.) , pp. 143-144
    • Marx, D.1
  • 34
    • 0001256220 scopus 로고    scopus 로고
    • Ab initio path integral molecular dynamics: basic ideas
    • COI: 1:CAS:528:DyaK28XhsFOku7k%3D
    • Marx D, Parrinello M (1996) Ab initio path integral molecular dynamics: basic ideas. J Chem Phys 104(11):4077–4082
    • (1996) J Chem Phys , vol.104 , Issue.11 , pp. 4077-4082
    • Marx, D.1    Parrinello, M.2
  • 35
    • 0001444785 scopus 로고    scopus 로고
    • Adiabatic path integral molecular dynamics methods. II. Algorithms
    • COI: 1:CAS:528:DyaK28XnsV2gug%3D%3D
    • Cao J, Martyna GJ (1996) Adiabatic path integral molecular dynamics methods. II. Algorithms. J Chem Phys 104(5):2028–2035
    • (1996) J Chem Phys , vol.104 , Issue.5 , pp. 2028-2035
    • Cao, J.1    Martyna, G.J.2
  • 36
    • 77951131304 scopus 로고    scopus 로고
    • Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: application to fluoride ion-water cluster
    • Suzuki K, Tachikawa M, Shiga M (2010) Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: application to fluoride ion-water cluster. J Chem Phys 132(14):144108
    • (2010) J Chem Phys , vol.132 , Issue.14 , pp. 144108
    • Suzuki, K.1    Tachikawa, M.2    Shiga, M.3
  • 37
    • 36449004130 scopus 로고
    • A Born–Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids
    • COI: 1:CAS:528:DyaK3sXmtlChtLg%3D
    • Cao J, Berne BJ (1993) A Born–Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids. J Chem Phys 99(4):2902–2916
    • (1993) J Chem Phys , vol.99 , Issue.4 , pp. 2902-2916
    • Cao, J.1    Berne, B.J.2
  • 38
    • 0000671855 scopus 로고    scopus 로고
    • Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
    • COI: 1:CAS:528:DyaK28XitFaqur0%3D
    • Tuckerman ME, Marx D, Klein ML, Parrinello M (1996) Efficient and general algorithms for path integral Car–Parrinello molecular dynamics. J Chem Phys 104(14):5579–5588
    • (1996) J Chem Phys , vol.104 , Issue.14 , pp. 5579-5588
    • Tuckerman, M.E.1    Marx, D.2    Klein, M.L.3    Parrinello, M.4
  • 39
    • 0035936019 scopus 로고    scopus 로고
    • A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics
    • COI: 1:CAS:528:DC%2BD3MXotlyis7g%3D
    • Shiga M, Tachikawa M, Miura S (2001) A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics. J Chem Phys 115(20):9149–9159
    • (2001) J Chem Phys , vol.115 , Issue.20 , pp. 9149-9159
    • Shiga, M.1    Tachikawa, M.2    Miura, S.3
  • 40
    • 84877835068 scopus 로고    scopus 로고
    • Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: an ab initio path integral molecular dynamics study
    • COI: 1:CAS:528:DC%2BC3sXmt12nt7c%3D
    • Kawashima Y, Tachikawa M (2013) Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: an ab initio path integral molecular dynamics study. Chem Phys Lett 571:23–27
    • (2013) Chem Phys Lett , vol.571 , pp. 23-27
    • Kawashima, Y.1    Tachikawa, M.2
  • 41
    • 79954475704 scopus 로고    scopus 로고
    • Concerted or stepwise mechanism? CASPT2 and LC-TDDFT study of the excited-state double proton transfer in the 7-azaindole dimer
    • COI: 1:CAS:528:DC%2BC3MXjt1Gitr0%3D
    • Yu XF, Yamazaki S, Taketsugu T (2011) Concerted or stepwise mechanism? CASPT2 and LC-TDDFT study of the excited-state double proton transfer in the 7-azaindole dimer. J Chem Theory Comput 7(4):1006–1015
    • (2011) J Chem Theory Comput , vol.7 , Issue.4 , pp. 1006-1015
    • Yu, X.F.1    Yamazaki, S.2    Taketsugu, T.3
  • 42
    • 24144451333 scopus 로고    scopus 로고
    • Geometrical H/D isotope effect on hydrogen bonds in charged water clusters
    • COI: 1:CAS:528:DC%2BD2MXntVekurk%3D
    • Tachikawa M, Shiga M (2005) Geometrical H/D isotope effect on hydrogen bonds in charged water clusters. J Am Chem Soc 127(34):11908–11909
    • (2005) J Am Chem Soc , vol.127 , Issue.34 , pp. 11908-11909
    • Tachikawa, M.1    Shiga, M.2
  • 43
    • 54949103251 scopus 로고    scopus 로고
    • Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion
    • Suzuki K, Shiga M, Tachikawa M (2008) Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion. J Chem Phys 129(14):144310
    • (2008) J Chem Phys , vol.129 , Issue.14 , pp. 144310
    • Suzuki, K.1    Shiga, M.2    Tachikawa, M.3
  • 44
    • 79551619982 scopus 로고    scopus 로고
    • Communication: a concerted mechanism between proton transfer of Zundel anion and displacement of counter cation
    • Koizumi A, Suzuki K, Shiga M, Tachikawa M (2011) Communication: a concerted mechanism between proton transfer of Zundel anion and displacement of counter cation. J Chem Phys 134(3):031101
    • (2011) J Chem Phys , vol.134 , Issue.3 , pp. 031101
    • Koizumi, A.1    Suzuki, K.2    Shiga, M.3    Tachikawa, M.4
  • 45
    • 0032562322 scopus 로고    scopus 로고
    • Arresting intermediate states in a chemical reaction on a femtosecond time scale: proton transfer in model base pairs
    • COI: 1:CAS:528:DyaK1cXisVyiu7g%3D
    • Folmer DE, Poth L, Wisniewski ES, Castleman AW Jr (1998) Arresting intermediate states in a chemical reaction on a femtosecond time scale: proton transfer in model base pairs. Chem Phys Lett 287(12):1–7
    • (1998) Chem Phys Lett , vol.287 , Issue.12 , pp. 1-7
    • Folmer, D.E.1    Poth, L.2    Wisniewski, E.S.3    Castleman, A.W.4
  • 46
    • 0033539679 scopus 로고    scopus 로고
    • Femtosecond cluster studies of the solvated 7-azaindole excited state double-proton transfer
    • COI: 1:CAS:528:DyaK1MXns1Gnu7k%3D
    • Folmer DE, Wisniewski ES, Hurley SM, Castleman AW (1999) Femtosecond cluster studies of the solvated 7-azaindole excited state double-proton transfer. Proc Natl Acad Sci USA 96(23):12980–12986
    • (1999) Proc Natl Acad Sci USA , vol.96 , Issue.23 , pp. 12980-12986
    • Folmer, D.E.1    Wisniewski, E.S.2    Hurley, S.M.3    Castleman, A.W.4
  • 47
    • 0000998079 scopus 로고
    • The effects of solvent on the conformation and the collective motions of protein: normal mode analysis and molecular dynamics simulations of melittin in water and in vacuum
    • COI: 1:CAS:528:DyaK38Xjs1CktA%3D%3D
    • Kitao A, Hirata F, Gō N (1991) The effects of solvent on the conformation and the collective motions of protein: normal mode analysis and molecular dynamics simulations of melittin in water and in vacuum. Chem Phys 158(2–3):447–472
    • (1991) Chem Phys , vol.158 , Issue.2-3 , pp. 447-472
    • Kitao, A.1    Hirata, F.2    Gō, N.3
  • 48
    • 25844432162 scopus 로고    scopus 로고
    • Effects of the fixed end in single-molecule imaging techniques: a replica-exchange molecular dynamics simulation study
    • COI: 1:CAS:528:DC%2BD2MXhtVGrsLrN
    • Kawashima Y, Sugita Y, Yoda T, Okamoto Y (2005) Effects of the fixed end in single-molecule imaging techniques: a replica-exchange molecular dynamics simulation study. Chem Phys Lett 414(4–6):449–455
    • (2005) Chem Phys Lett , vol.414 , Issue.4-6 , pp. 449-455
    • Kawashima, Y.1    Sugita, Y.2    Yoda, T.3    Okamoto, Y.4
  • 49
    • 0033117937 scopus 로고    scopus 로고
    • Investigating protein dynamics in collective coordinate space
    • COI: 1:CAS:528:DyaK1MXisVCitbw%3D
    • Kitao A, Go N (1999) Investigating protein dynamics in collective coordinate space. Curr Opin Struct Biol 9(2):164–169
    • (1999) Curr Opin Struct Biol , vol.9 , Issue.2 , pp. 164-169
    • Kitao, A.1    Go, N.2
  • 50
    • 79955923819 scopus 로고    scopus 로고
    • Energy landscape analyses of disordered histone tails reveal special organization of their conformational dynamics
    • COI: 1:CAS:528:DC%2BC3MXltFajt7g%3D
    • Potoyan DA, Papoian GA (2011) Energy landscape analyses of disordered histone tails reveal special organization of their conformational dynamics. J Am Chem Soc 133(19):7405–7415
    • (2011) J Am Chem Soc , vol.133 , Issue.19 , pp. 7405-7415
    • Potoyan, D.A.1    Papoian, G.A.2
  • 51
    • 61449106774 scopus 로고    scopus 로고
    • Principal component analysis of native ensembles of biomolecular structures (PCA_NEST): insights into functional dynamics
    • COI: 1:CAS:528:DC%2BD1MXisFeksrk%3D
    • Yang L-W, Eyal E, Bahar I, Kitao A (2009) Principal component analysis of native ensembles of biomolecular structures (PCA_NEST): insights into functional dynamics. Bioinformatics 25(5):606–614
    • (2009) Bioinformatics , vol.25 , Issue.5 , pp. 606-614
    • Yang, L.-W.1    Eyal, E.2    Bahar, I.3    Kitao, A.4


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