메뉴 건너뛰기




Volumn 2, Issue 5, 2016, Pages

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL ELEMENTS; CRYSTAL ATOMIC STRUCTURE; CRYSTALLOGRAPHY; DEUTERIUM COMPOUNDS; HYDROGEN; HYDROGEN INORGANIC COMPOUNDS; INORGANIC COMPOUNDS; MEDICINE; NEUTRON DIFFRACTION; NEUTRONS; NUCLEAR REACTORS; TRANSITION METALS; X RAY DIFFRACTION;

EID: 85016910579     PISSN: None     EISSN: 23752548     Source Type: Journal    
DOI: 10.1126/sciadv.1600192     Document Type: Article
Times cited : (218)

References (92)
  • 2
    • 79551683006 scopus 로고    scopus 로고
    • Membrane protein folding: How important are hydrogen bonds?
    • J. U. Bowie, Membrane protein folding: How important are hydrogen bonds?. Curr. Opin. Struct. Biol. 21, 42-49 (2011
    • (2011) Curr. Opin. Struct. Biol , vol.21 , pp. 42-49
    • Bowie, J.U.1
  • 3
    • 0034979126 scopus 로고    scopus 로고
    • Hydrogen bonding, base stacking, and steric effects in DNA replication
    • E. T. Kool, Hydrogen bonding, base stacking, and steric effects in DNA replication. Annu. Rev. Biophys. Biomol. Struct. 30, 1-22 (2001
    • (2001) Annu. Rev. Biophys. Biomol. Struct , vol.30 , pp. 1-22
    • Kool, E.T.1
  • 4
    • 84928538572 scopus 로고    scopus 로고
    • Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase
    • H. Ogata, K. Nishikawa, W. Lubitz, Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase. Nature 520, 571-574 (2015
    • (2015) Nature , vol.520 , pp. 571-574
    • Ogata, H.1    Nishikawa, K.2    Lubitz, W.3
  • 5
    • 79952908749 scopus 로고    scopus 로고
    • Materials for hydrogen storage: Past, present, and future
    • P. Jena, Materials for hydrogen storage: Past, present, and future. J. Phys. Chem. Lett. 2, 206-211 (2011
    • (2011) J. Phys. Chem. Lett , vol.2 , pp. 206-211
    • Jena, P.1
  • 6
    • 84893028573 scopus 로고    scopus 로고
    • Determining hydrogen positions in crystal engineered organic molecular complexes by joint neutron powder and single crystal X-ray diffraction
    • M. Schmidtmann, P. Coster, P. F. Henry, V. P. Ting, M. T. Weller, C. C. Wilson, Determining hydrogen positions in crystal engineered organic molecular complexes by joint neutron powder and single crystal X-ray diffraction. CrystEngComm 16, 1232-1236 (2014
    • (2014) CrystEngComm , vol.16 , pp. 1232-1236
    • Schmidtmann, M.1    Coster, P.2    Henry, P.F.3    Ting, V.P.4    Weller, M.T.5    Wilson, C.C.6
  • 8
    • 67650540745 scopus 로고    scopus 로고
    • Towards the best model for H atoms in experimental charge-density refinement
    • A. A. Hoser, P. M. Dominiak, K. Woźniak, Towards the best model for H atoms in experimental charge-density refinement. Acta Crystallogr. A65, 300-311 (2009
    • (2009) Acta Crystallogr , vol.A65 , pp. 300-311
    • Hoser, A.A.1    Dominiak, P.M.2    Woźniak, K.3
  • 9
    • 84862979789 scopus 로고    scopus 로고
    • Modeling and analysis of hydrogen atoms
    • A. Ø. Madsen, Modeling and analysis of hydrogen atoms. Struct. Bond. 146, 21-52 (2012
    • (2012) Struct. Bond , vol.146 , pp. 21-52
    • Madsen, A.Ø.1
  • 10
    • 51149133987 scopus 로고
    • The distribution of electrons in atoms
    • A. H. Compton, The distribution of electrons in atoms. Nature 95, 343-344 (1915
    • (1915) Nature , vol.95 , pp. 343-344
    • Compton, A.H.1
  • 11
    • 19944425329 scopus 로고
    • Coherent X-ray scattering for the hydrogen atom in the hydrogen molecule
    • R. F. Stewart, E. R. Davidson, W. T. Simpson, Coherent X-ray scattering for the hydrogen atom in the hydrogen molecule. J. Chem. Phys. 42, 3175-3187 (1965
    • (1965) J. Chem. Phys , vol.42 , pp. 3175-3187
    • Stewart, R.F.1    Davidson, E.R.2    Simpson, W.T.3
  • 12
    • 0008984269 scopus 로고
    • Two-center calculations for X-ray scattering
    • J. Bentley, R. F. Stewart, Two-center calculations for X-ray scattering. J. Comput. Phys. 11, 127-145 (1973
    • (1973) J. Comput. Phys , vol.11 , pp. 127-145
    • Bentley, J.1    Stewart, R.F.2
  • 13
    • 0000274918 scopus 로고
    • Generalized X-ray scattering factors in diatomicmolecules
    • R. F. Stewart, J. Bentley, B. Goodman, Generalized X-ray scattering factors in diatomicmolecules. J. Chem. Phys. 63, 3786-3793 (1975
    • (1975) J. Chem. Phys , vol.63 , pp. 3786-3793
    • Stewart, R.F.1    Bentley, J.2    Goodman, B.3
  • 14
    • 0023961329 scopus 로고
    • A low-Temperature (23 K) study of L-Alanine
    • R. Destro, R. E. Marsh, R. Bianchi, A low-Temperature (23 K) study of L-Alanine. J. Phys. Chem. 92, 966-973 (1988
    • (1988) J. Phys. Chem , vol.92 , pp. 966-973
    • Destro, R.1    Marsh, R.E.2    Bianchi, R.3
  • 15
    • 0037149774 scopus 로고    scopus 로고
    • Fundamental properties and nature of CHO interactions in crystals on the basis of experimental and theoretical charge densities the case of 3, 4-bis(dimethylamino)-3-cyclobutene-1, 2-dione (DMACB) crystal
    • C. Gatti, E. May, R. Destro, F. Cargnoni, Fundamental properties and nature of CHO interactions in crystals on the basis of experimental and theoretical charge densities. The case of 3, 4-bis(dimethylamino)-3-cyclobutene-1, 2-dione (DMACB) crystal. J. Phys. Chem. A 106, 2707-2720 (2002
    • (2002) J. Phys. Chem , vol.A106 , pp. 2707-2720
    • Gatti, C.1    May, E.2    Destro, R.3    Cargnoni, F.4
  • 16
    • 84931270541 scopus 로고
    • Testing aspherical atom refinements on small-molecule data sets
    • N. K. Hansen, P. Coppens, Testing aspherical atom refinements on small-molecule data sets. Acta Crystallogr. A34, 909-921 (1978
    • (1978) Acta Crystallogr , vol.A34 , pp. 909-921
    • Hansen, N.K.1    Coppens, P.2
  • 17
    • 33847154584 scopus 로고    scopus 로고
    • On the application of an experimental multipolar pseudo-Atom library for accurate refinement of small-molecule and protein crystal structures
    • B. Zarychta, V. Pichon-Pesme, B. Guillot, C. Lecomte, C. Jelsch, On the application of an experimental multipolar pseudo-Atom library for accurate refinement of small-molecule and protein crystal structures. Acta Crystallogr. A63, 108-125 (2007
    • (2007) Acta Crystallogr , vol.A63 , pp. 108-125
    • Zarychta, B.1    Pichon-Pesme, V.2    Guillot, B.3    Lecomte, C.4    Jelsch, C.5
  • 18
    • 33846661069 scopus 로고    scopus 로고
    • Improving the scattering-factor formalism in protein refinement: Application of the University at Buffalo Aspherical-Atom Databank to polypeptide structures
    • A. Volkov, M. Messerschmidt, P. Coppens, Improving the scattering-factor formalism in protein refinement: Application of the University at Buffalo Aspherical-Atom Databank to polypeptide structures. Acta Crystallogr. D63, 160-170 (2007
    • (2007) Acta Crystallogr , vol.D63 , pp. 160-170
    • Volkov, A.1    Messerschmidt, M.2    Coppens, P.3
  • 20
    • 42449124686 scopus 로고    scopus 로고
    • X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations
    • D. Jayatilaka, B. Dittrich, X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations. Acta Crystallogr. A64, 383-393 (2008
    • (2008) Acta Crystallogr , vol.A64 , pp. 383-393
    • Jayatilaka, D.1    Dittrich, B.2
  • 22
    • 0001553329 scopus 로고
    • Bonded-Atom fragments for describing molecular charge densities
    • F. L. Hirshfeld, Bonded-Atom fragments for describing molecular charge densities. Theor. Chim. Acta 44, 129-138 (1977
    • (1977) Theor. Chim. Acta , vol.44 , pp. 129-138
    • Hirshfeld, F.L.1
  • 24
    • 77952836900 scopus 로고    scopus 로고
    • Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data
    • F. H. Allen, I. J. Bruno, Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data. Acta Crystallogr. B66, 380-386 (2010
    • (2010) Acta Crystallogr , vol.B66 , pp. 380-386
    • Allen, F.H.1    Bruno, I.J.2
  • 25
    • 4644277683 scopus 로고    scopus 로고
    • Neubestimmung der Ladungsdichte und topologische Analyse von b-Diboran bei 94K
    • C. B. Hübschle, M. Messerschmidt, D. Lentz, P. Luger, Neubestimmung der Ladungsdichte und topologische Analyse von b-Diboran bei 94K. Z. Anorg. Allg. Chem. 630, 1313-1316 (2004
    • (2004) Z. Anorg. Allg. Chem , vol.630 , pp. 1313-1316
    • Hübschle, C.B.1    Messerschmidt, M.2    Lentz, D.3    Luger, P.4
  • 26
    • 18544363760 scopus 로고    scopus 로고
    • Tetrahydroborato) bis(triphenylphosphine copper I): A redetermination at 90 K
    • J. Moncol, M. Gembicky, P. Coppens, (Tetrahydroborato)bis(triphenylphosphine)copper(I): A redetermination at 90 K. Acta Crystallogr. E61, m242-m243 (2005
    • (2005) Acta Crystallogr , vol.E61 , pp. m242-m243
    • Moncol, J.1    Gembicky, M.2    Coppens, P.3
  • 27
    • 84870267223 scopus 로고
    • The generalization of Student?s problem when several different population variances are involved
    • B. L. Welch, The generalization of "Student?s" problem when several different population variances are involved. Biometrika 34, 28-35 (1947
    • (1947) Biometrika , vol.34 , pp. 28-35
    • Welch, B.L.1
  • 28
    • 0003471615 scopus 로고    scopus 로고
    • Modern Inorganic Chemistry Kluwer Academic/ Plenum Publishers New York
    • G. J. Kubas, Metal Dihydrogen and s-Bond Complexes (Modern Inorganic Chemistry, Kluwer Academic/Plenum Publishers, New York, 2001
    • (2001) Metal Dihydrogen and S-Bond Complexes
    • Kubas, G.J.1
  • 30
    • 33748869537 scopus 로고    scopus 로고
    • SHADE web server for estimation of hydrogen anisotropic displacement parameters
    • A. Ø. Madsen, SHADE web server for estimation of hydrogen anisotropic displacement parameters. J. Appl. Crystallogr. 39, 757-758 (2006
    • (2006) J. Appl. Crystallogr , vol.39 , pp. 757-758
    • Madsen, A.Ø.1
  • 31
    • 48949118199 scopus 로고    scopus 로고
    • Estimated H-Atom anisotropic displacement parameters: A comparison between different methods and with neutron diffraction results
    • P. Munshi, A. Ø. Madsen, M. A. Spackman, S. Larsen, R. Destro, Estimated H-Atom anisotropic displacement parameters: A comparison between different methods and with neutron diffraction results. Acta Crystallogr. A64, 465-475 (2008
    • (2008) Acta Crystallogr , vol.A64 , pp. 465-475
    • Munshi, P.1    Madsen, A.Ø.2    Spackman, M.A.3    Larsen, S.4    Destro, R.5
  • 35
    • 57349122023 scopus 로고    scopus 로고
    • 1, 1-Bis(diphenylphosphino)ferrocene]-carbonyl[dihydrobis(pyrazol-1-yl)-borato]hydridoruthenium II) acetone solvate
    • S. Huh, A. J. Lough, [1, 1-Bis(diphenylphosphino)ferrocene]-carbonyl[dihydrobis(pyrazol-1-yl)-borato]hydridoruthenium(II) acetone solvate. Acta Crystallogr. E64, m1544-m1545 (2008
    • (2008) Acta Crystallogr , vol.E64 , pp. m1544-m1545
    • Huh, S.1    Lough, A.J.2
  • 36
    • 0035926244 scopus 로고    scopus 로고
    • Crystal structure Mössbauer spectra, and thermal behavior of H2Fe(CO 2[P(OPh 3]2
    • V. Arion, J.-J. Brunet, D. Neibecker, Crystal structure, Mössbauer spectra, and thermal behavior of H2Fe(CO)2[P(OPh)3]2. Inorg. Chem. 40, 2628-2630 (2001
    • (2001) Inorg. Chem , vol.40 , pp. 2628-2630
    • Arion, V.1    Brunet, J.-J.2    Neibecker, D.3
  • 37
    • 33846120039 scopus 로고    scopus 로고
    • Trans-bromohydridobis(triphenylphosphine)platinum(II
    • A. Sivaramakrishna, H. Su, J. R. Moss, trans-Bromohydridobis(triphenylphosphine)platinum(II). Acta Crystallogr. E63, m244-m245 (2007
    • (2007) Acta Crystallogr , vol.E63 , pp. m244-m245
    • Sivaramakrishna, A.1    Su, H.2    Moss, J.R.3
  • 38
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • P. Hohenberg, W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136, B864-B871 (1964
    • (1964) Phys. Rev , vol.136 , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 39
    • 0000189651 scopus 로고
    • Density-functional thermochemistry III the role of exact exchange
    • A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652 (1993
    • (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 40
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • C. Lee, W. Yang, R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789 (1988
    • (1988) Phys. Rev , vol.B37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 41
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations i the atoms boron through neon and hydrogen
    • T. H. Dunning Jr., Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007-1023 (1989
    • (1989) J. Chem. Phys , vol.90 , pp. 1007-1023
    • Dunning, T.H.1
  • 43
    • 77955366817 scopus 로고    scopus 로고
    • Gaussian basis set of double zeta quality for atoms Rb through Xe: Application in non-relativistic and relativistic calculations of atomic and molecular properties
    • C. L. Barros, P. J. P. de Oliveira, F. E. Jorge, A. Canal Neto, M. Campos, Gaussian basis set of double zeta quality for atoms Rb through Xe: Application in non-relativistic and relativistic calculations of atomic and molecular properties. Mol. Phys. 108, 1965-1972 (2010
    • (2010) Mol. Phys , vol.108 , pp. 1965-1972
    • Barros, C.L.1    De Oliveira, P.J.P.2    Jorge, F.E.3    Canal Neto, A.4    Campos, M.5
  • 44
    • 78149462985 scopus 로고    scopus 로고
    • All-electron double zeta basis sets for platinum: Estimating scalar relativistic effects on platinum(II anticancer drugs
    • R. C. de Berrêdo, F. E. Jorge, All-electron double zeta basis sets for platinum: Estimating scalar relativistic effects on platinum(II) anticancer drugs. J. Mol. Struct. (Theochem) 961, 107-112 (2010
    • (2010) J. Mol. Struct. (Theochem , vol.961 , pp. 107-112
    • De Berrêdo, R.C.1    Jorge, F.E.2
  • 45
    • 0000898845 scopus 로고
    • An analysis of variance test for normality (complete samples
    • S. S. Shapiro, M. B. Wilk, An analysis of variance test for normality (complete samples). Biometrika 52, 591-611 (1965
    • (1965) Biometrika , vol.52 , pp. 591-611
    • Shapiro, S.S.1    Wilk, M.B.2
  • 46
    • 33645076494 scopus 로고    scopus 로고
    • Five varieties of hydrogen bond in 1-formyl-3-Thiosemicarbazide: An electron density study
    • P.Munshi, T. S. Thakur, T.N.Guru Row, G. R.Desiraju, Five varieties of hydrogen bond in 1-formyl-3-Thiosemicarbazide: An electron density study. Acta Crystallogr. B62, 118-127 (2006
    • (2006) Acta Crystallogr , vol.B62 , pp. 118-127
    • Munshi, P.1    Thakur, T.S.2    Row T.N.Guru3    Desiraju, G.R.4
  • 47
    • 79957443325 scopus 로고    scopus 로고
    • Charge-density analysis of 1-nitroindoline: Refinement quality using free R factors and restraints
    • B. Zarychta, J. Zaleski, J. Kyziol, Z. Daszkiewicz, C. Jelsch, Charge-density analysis of 1-nitroindoline: Refinement quality using free R factors and restraints. Acta Crystallogr. B67, 250-262 (2011
    • (2011) Acta Crystallogr , vol.B67 , pp. 250-262
    • Zarychta, B.1    Zaleski, J.2    Kyziol, J.3    Daszkiewicz, Z.4    Jelsch, C.5
  • 48
    • 33947496852 scopus 로고    scopus 로고
    • Chemical bonding and intermolecular interactions in energetic materials: 1 3, 4-Trinitro-7, 8-diazapentalene
    • Y.-S. Chen, A. I. Stash, A. A. Pinkerton, Chemical bonding and intermolecular interactions in energetic materials: 1, 3, 4-Trinitro-7, 8-diazapentalene. Acta Crystallogr. B63, 309-318 (2007
    • (2007) Acta Crystallogr , vol.B63 , pp. 309-318
    • Chen, Y.-S.1    Stash, A.I.2    Pinkerton, A.A.3
  • 49
    • 84897414253 scopus 로고    scopus 로고
    • Charge-density analysis using multipolar atom and spherical charge models: 2-Methyl-1, 3-cyclopentanedione, a compound displaying a resonance-Assisted hydrogen bond
    • A. Nassour, M. Kubicki, J. Wright, T. Borowiak, G. Dutkiewicz, C. Lecomte, C. Jelsch, Charge-density analysis using multipolar atom and spherical charge models: 2-Methyl-1, 3-cyclopentanedione, a compound displaying a resonance-Assisted hydrogen bond. Acta Crystallogr. B70, 197-211 (2014
    • (2014) Acta Crystallogr , vol.B70 , pp. 197-211
    • Nassour, A.1    Kubicki, M.2    Wright, J.3    Borowiak, T.4    Dutkiewicz, G.5    Lecomte, C.6    Jelsch, C.7
  • 50
    • 0040018454 scopus 로고    scopus 로고
    • Charge density study of hydrogen [ 2, 4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate
    • M. Slouf, A. Holy, V. Petrícek, I. Cisarova, Charge density study of hydrogen [(2, 4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate. Acta Crystallogr. B58, 519-529 (2002
    • (2002) Acta Crystallogr , vol.B58 , pp. 519-529
    • Slouf, M.1    Holy, A.2    Petrícek, V.3    Cisarova, I.4
  • 51
    • 0038895668 scopus 로고    scopus 로고
    • Electron density study of 2H-chromene-2-Thione
    • P. Munshi, T. N. Guru Row, Electron density study of 2H-chromene-2-Thione. Acta Crystallogr. B58, 1011-1017 (2002
    • (2002) Acta Crystallogr , vol.B58 , pp. 1011-1017
    • Munshi, P.1    Guru Row, T.N.2
  • 52
    • 0002274365 scopus 로고    scopus 로고
    • Experimental electron-density study of 4-cyanoimidazolium-5-olate at 120 K
    • R. Bianchi, G. Gervasio, G. Viscardi, Experimental electron-density study of 4-cyanoimidazolium-5-olate at 120 K. Acta Crystallogr. B54, 66-72 (1998
    • (1998) Acta Crystallogr , vol.B54 , pp. 66-72
    • Bianchi, R.1    Gervasio, G.2    Viscardi, G.3
  • 53
    • 77956933598 scopus 로고    scopus 로고
    • Charge density distribution in aminomethylphosphonic acid
    • R. Janicki, P. Starynowicz, Charge density distribution in aminomethylphosphonic acid. Acta Crystallogr. B66, 559-567 (2010
    • (2010) Acta Crystallogr , vol.B66 , pp. 559-567
    • Janicki, R.1    Starynowicz, P.2
  • 54
    • 0037008628 scopus 로고    scopus 로고
    • Electron distribution and molecular motion in crystalline benzene: An accurate experimental study combining CCD X-ray data on C6H6 with multitemperature neutron-diffraction results on C6D6
    • H.-B. Bürgi, S. C. Capelli, A. E. Goeta, J. A. K. Howard, M. A. Spackman, D. S. Yufit, Electron distribution and molecular motion in crystalline benzene: An accurate experimental study combining CCD X-ray data on C6H6 with multitemperature neutron-diffraction results on C6D6. Chem. Eur. J. 8, 3512-3521 (2002
    • (2002) Chem. Eur. J , vol.8 , pp. 3512-3521
    • Bürgi, H.-B.1    Capelli, S.C.2    Goeta, A.E.3    Howard, J.A.K.4    Spackman, M.A.5    Yufit, D.S.6
  • 55
    • 0000753410 scopus 로고    scopus 로고
    • Chemical bonding in energetic materials: B-NTO
    • E. A. Zhurova, A. A. Pinkerton, Chemical bonding in energetic materials: b-NTO. Acta Crystallogr. B57, 359-365 (2001
    • (2001) Acta Crystallogr , vol.B57 , pp. 359-365
    • Zhurova, E.A.1    Pinkerton, A.A.2
  • 59
    • 84870380947 scopus 로고    scopus 로고
    • Experimental and database-Transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye
    • Y. Bibila Mayaya Bisseyou, N. Bouhmaida, B. Guillot, C. Lecomte, N. Lugan, N. Ghermani, C. Jelsch, Experimental and database-Transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye. Acta Crystallogr. B68, 646-660 (2012
    • (2012) Acta Crystallogr , vol.B68 , pp. 646-660
    • Bibila Mayaya Bisseyou, Y.1    Bouhmaida, N.2    Guillot, B.3    Lecomte, C.4    Lugan, N.5    Ghermani, N.6    Jelsch, C.7
  • 61
    • 0035432021 scopus 로고    scopus 로고
    • Experimental and theoretical charge density of DL-Alanyl-methionine
    • R. Guillot, N. Muzet, S. Dahaoui, C. Lecomte, C. Jelsch, Experimental and theoretical charge density of DL-Alanyl-methionine. Acta Crystallogr. B57, 567-578 (2001
    • (2001) Acta Crystallogr , vol.B57 , pp. 567-578
    • Guillot, R.1    Muzet, N.2    Dahaoui, S.3    Lecomte, C.4    Jelsch, C.5
  • 62
    • 0032542771 scopus 로고    scopus 로고
    • Topological analysis of the experimental electron densities of amino acids 1 D, L-Aspartic acid at 20 K
    • R. Flaig, T. Koritsanszky, D. Zobel, P. Luger, Topological analysis of the experimental electron densities of amino acids. 1. D, L-Aspartic acid at 20 K. J. Am. Chem. Soc. 120, 2227-2238 (1998
    • (1998) J. Am. Chem. Soc , vol.120 , pp. 2227-2238
    • Flaig, R.1    Koritsanszky, T.2    Zobel, D.3    Luger, P.4
  • 63
    • 0037012384 scopus 로고    scopus 로고
    • Intra- and intermolecular topological properties of amino acids: A comparative study of experimental and theoretical results
    • R. Flaig, T. Koritsanszky, B. Dittrich, A. Wagner, P. Luger, Intra- And intermolecular topological properties of amino acids: A comparative study of experimental and theoretical results. J. Am. Chem. Soc. 124, 3407-3417 (2002
    • (2002) J. Am. Chem. Soc , vol.124 , pp. 3407-3417
    • Flaig, R.1    Koritsanszky, T.2    Dittrich, B.3    Wagner, A.4    Luger, P.5
  • 65
    • 70749098404 scopus 로고    scopus 로고
    • Weak intra- and intermolecular interactions in a binaphthol imine: An experimental charge-density study on (?)-8-benzhydrylideneamino-1, 1-binaphthyl-2-ol
    • L. J. Farrugia, P. Kočovský, H. M. Senn, S. Vyskočil, Weak intra- And intermolecular interactions in a binaphthol imine: An experimental charge-density study on (?)-8-benzhydrylideneamino-1, 1-binaphthyl-2-ol. Acta Crystallogr. B65, 757-769 (2009
    • (2009) Acta Crystallogr , vol.B65 , pp. 757-769
    • Farrugia, L.J.1    Kočovský, P.2    Senn, H.M.3    Vyskočil, S.4
  • 66
    • 0000931128 scopus 로고    scopus 로고
    • Electron density and electrostatic properties of two peptide molecules: Tyrosyl-glycyl-glycine monohydrate and glycyl-Aspartic acid dihydrate
    • V. Pichon-Pesme, H. Lachekar, M. Souhassou, C. Lecomte, Electron density and electrostatic properties of two peptide molecules: Tyrosyl-glycyl-glycine monohydrate and glycyl-Aspartic acid dihydrate. Acta Crystallogr. B56, 728-737 (2000
    • (2000) Acta Crystallogr , vol.B56 , pp. 728-737
    • Pichon-Pesme, V.1    Lachekar, H.2    Souhassou, M.3    Lecomte, C.4
  • 67
    • 0000416364 scopus 로고    scopus 로고
    • Experimental charge density and electrostatic potential of glycyl-L-Threonine dihydrate
    • F. Benabicha, V. Pichon-Pesme, C. Jelsch, C. Lecomte, A. Khmou, Experimental charge density and electrostatic potential of glycyl-L-Threonine dihydrate. Acta Crystallogr. B56, 155-165 (2000
    • (2000) Acta Crystallogr , vol.B56 , pp. 155-165
    • Benabicha, F.1    Pichon-Pesme, V.2    Jelsch, C.3    Lecomte, C.4    Khmou, A.5
  • 69
    • 81855196009 scopus 로고    scopus 로고
    • Experimental and theoretical electron-density study of three isoindole derivatives: Topological and Hirshfeld surface analysis of weak intermolecular interactions
    • L. Checińska, S. Grabowsky, M. Malecka, A. J. Rybarczyk-Pirek, A. Jóźwiak, C. Paulmann, P. Luger, Experimental and theoretical electron-density study of three isoindole derivatives: Topological and Hirshfeld surface analysis of weak intermolecular interactions. Acta Crystallogr. B67, 569-581 (2011
    • (2011) Acta Crystallogr , vol.B67 , pp. 569-581
    • Checińska, L.1    Grabowsky, S.2    Malecka, M.3    Rybarczyk-Pirek, A.J.4    Jóźwiak, A.5    Paulmann, C.6    Luger, P.7
  • 70
    • 34249024771 scopus 로고    scopus 로고
    • Charge density of L-Alanylglycyl-L-Alanine based on X-ray data collection periods from 4 to 130 hours
    • D. Förster, A. Wagner, C. B. Hübschle, C. Paulmann, C. P. Luger, Charge density of L-Alanylglycyl-L-Alanine based on X-ray data collection periods from 4 to 130 hours. Z. Naturforsch. 62, 696-704 (2007
    • (2007) Z. Naturforsch , vol.62 , pp. 696-704
    • Förster, D.1    Wagner, A.2    Hübschle, C.B.3    Paulmann, C.4    Luger, C.P.5
  • 71
    • 68349139351 scopus 로고    scopus 로고
    • Transferability and reproducibility in electron-density studies-Bond-Topological and atomic properties of tripeptides of the type L-Alanyl-X-L-Alanine
    • S. Grabowsky, R. Kalinowski, M. Weber, D. Förster, C. Paulmann, P. Luger, Transferability and reproducibility in electron-density studies-Bond-Topological and atomic properties of tripeptides of the type L-Alanyl-X-L-Alanine. Acta Crystallogr. B65, 488-501 (2009
    • (2009) Acta Crystallogr , vol.B65 , pp. 488-501
    • Grabowsky, S.1    Kalinowski, R.2    Weber, M.3    Förster, D.4    Paulmann, C.5    Luger, P.6
  • 72
    • 34648819994 scopus 로고    scopus 로고
    • Experimental charge density of L-Alanyl-L-prolyl-L-Alanine hydrate: Classical multipole and invariom approach, analysis of intra- and intermolecular topological properties
    • R. Kalinowski, B. Dittrich, C. B. Hübschle, C. Paulmann, P. Luger, Experimental charge density of L-Alanyl-L-prolyl-L-Alanine hydrate: Classical multipole and invariom approach, analysis of intra- And intermolecular topological properties. Acta Crystallogr. B63, 753-767 (2007
    • (2007) Acta Crystallogr , vol.B63 , pp. 753-767
    • Kalinowski, R.1    Dittrich, B.2    Hübschle, C.B.3    Paulmann, C.4    Luger, P.5
  • 73
    • 33747885897 scopus 로고    scopus 로고
    • Reproducibility and transferability of topological data: Experimental charge density study of two modifications of L-Alanyl-L-Tyrosyl-L-Alanine
    • L. Checińska, S. Mebs, C. B. Hübschle, D. Förster, W. Morgenroth, P. Luger, Reproducibility and transferability of topological data: Experimental charge density study of two modifications of L-Alanyl-L-Tyrosyl-L-Alanine. Org. Biomol. Chem. 4, 3242-3251 (2006
    • (2006) Org. Biomol. Chem , vol.4 , pp. 3242-3251
    • Checińska, L.1    Mebs, S.2    Hübschle, C.B.3    Förster, D.4    Morgenroth, W.5    Luger, P.6
  • 75
    • 56849093099 scopus 로고    scopus 로고
    • Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures
    • B. Dittrich, J. J. McKinnon, J. E. Warren, Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures. Acta Crystallogr. B64, 750-759 (2008
    • (2008) Acta Crystallogr , vol.B64 , pp. 750-759
    • Dittrich, B.1    McKinnon, J.J.2    Warren, J.E.3
  • 76
    • 34249001286 scopus 로고    scopus 로고
    • Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloride
    • B. Dittrich, P. Munshi, M. A. Spackman, Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloride. Acta Crystallogr. B63, 505-509 (2007
    • (2007) Acta Crystallogr , vol.B63 , pp. 505-509
    • Dittrich, B.1    Munshi, P.2    Spackman, M.A.3
  • 77
    • 0033577865 scopus 로고    scopus 로고
    • Fast experiments for charge-density determination: Topological analysis and electrostatic potential of the amino acids L-Asn, DL-Glu, DL-Ser, and L-Thr
    • R. Flaig, T. Koritsánszky, J. Janczak, H.-G. Krane, W. Morgenroth, P. Luger, Fast experiments for charge-density determination: Topological analysis and electrostatic potential of the amino acids L-Asn, DL-Glu, DL-Ser, and L-Thr. Angew. Chem. Int. Ed. 38, 1397-1400 (1999
    • (1999) Angew. Chem. Int. Ed , vol.38 , pp. 1397-1400
    • Flaig, R.1    Koritsánszky, T.2    Janczak, J.3    Krane, H.-G.4    Morgenroth, W.5    Luger, P.6
  • 78
    • 6344250856 scopus 로고    scopus 로고
    • Atomic volumes and charges in a system with a strong hydrogen bond: L-Tryptophan formic acid
    • S. Scheins, B. Dittrich, M. Messerschmidt, C. Paulmann, P. Luger, Atomic volumes and charges in a system with a strong hydrogen bond: L-Tryptophan formic acid. Acta Crystallogr. B60, 184-190 (2004
    • (2004) Acta Crystallogr , vol.B60 , pp. 184-190
    • Scheins, S.1    Dittrich, B.2    Messerschmidt, M.3    Paulmann, C.4    Luger, P.5
  • 79
    • 27644586347 scopus 로고    scopus 로고
    • Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K
    • S. Scheins, M. Messerschmidt, P. Luger, Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K. Acta Crystallogr. B61, 443-448 (2005
    • (2005) Acta Crystallogr , vol.B61 , pp. 443-448
    • Scheins, S.1    Messerschmidt, M.2    Luger, P.3
  • 80
    • 33746211353 scopus 로고    scopus 로고
    • Intra- and intermolecular interactions in small bioactive molecules: Cooperative features from experimental and theoretical charge-density analysis
    • P. Munshi, T. N. Guru Row, Intra- And intermolecular interactions in small bioactive molecules: Cooperative features from experimental and theoretical charge-density analysis. Acta Crystallogr. B62, 612-626 (2006
    • (2006) Acta Crystallogr , vol.B62 , pp. 612-626
    • Munshi, P.1    Guru Row, T.N.2
  • 82
    • 0001373545 scopus 로고    scopus 로고
    • Charge density study of N-Acetyl-L-Tyrosine ethyl ester monohydrate derived from CCD area detector data
    • S. Dahaoui, C. Jelsch, J. A. K. Howard, C. Lecomte, Charge density study of N-Acetyl-L-Tyrosine ethyl ester monohydrate derived from CCD area detector data. Acta Crystallogr. B55, 226-230 (1999
    • (1999) Acta Crystallogr , vol.B55 , pp. 226-230
    • Dahaoui, S.1    Jelsch, C.2    Howard, J.A.K.3    Lecomte, C.4
  • 84
    • 79960681213 scopus 로고    scopus 로고
    • R-free factor and experimental chargedensity analysis of 1-(2-Aminophenyl)-2-methyl-4-nitroimidazole: A crystal structure with Z = 2
    • A. Paul, M. Kubicki, C. Jelsch, P. Durand, C. Lecomte, R-free factor and experimental chargedensity analysis of 1-(2-Aminophenyl)-2-methyl-4-nitroimidazole: A crystal structure with Z = 2. Acta Crystallogr. B67, 365-378 (2011
    • (2011) Acta Crystallogr , vol.B67 , pp. 365-378
    • Paul, A.1    Kubicki, M.2    Jelsch, C.3    Durand, P.4    Lecomte, C.5
  • 85
    • 84903692555 scopus 로고    scopus 로고
    • Anharmonicity and isomorphic phase transition: A multi-Temperature X-ray single-crystal and powder diffraction study of 1-(2-Aminophenyl)-2-methyl-4-nitroimidazole
    • A. Poulain, E. Wenger, P. Durand, K. N. Jarzembska, R. Kamiński, P. Fertey, M. Kubicki, C. Lecomte, Anharmonicity and isomorphic phase transition: A multi-Temperature X-ray single-crystal and powder diffraction study of 1-(2-Aminophenyl)-2-methyl-4-nitroimidazole. IUCrJ 1, 110-118 (2014
    • (2014) IUCrJ , vol.1 , pp. 110-118
    • Poulain, A.1    Wenger, E.2    Durand, P.3    Jarzembska, K.N.4    Kamiński, R.5    Fertey, P.6    Kubicki, M.7    Lecomte, C.8
  • 86
    • 33744730686 scopus 로고    scopus 로고
    • Chemical bonding in pentaerythritol at very low temperature or at high pressure: An experimental and theoretical study
    • E. A. Zhurova, V. G. Tsirelson, V. V. Zhurov, A. I. Stash, A. A. Pinkerton, Chemical bonding in pentaerythritol at very low temperature or at high pressure: An experimental and theoretical study. Acta Crystallogr. B62, 513-520 (2006
    • (2006) Acta Crystallogr , vol.B62 , pp. 513-520
    • Zhurova, E.A.1    Tsirelson, V.G.2    Zhurov, V.V.3    Stash, A.I.4    Pinkerton, A.A.5
  • 87
    • 79951932718 scopus 로고    scopus 로고
    • Importance of the consideration of anharmonic motion in charge-density studies: A comparison of variable-Temperature studies on two explosives, RDX and HMX
    • V. V. Zhurov, E. A. Zhurova, A. I. Stash, A. A. Pinkerton, Importance of the consideration of anharmonic motion in charge-density studies: A comparison of variable-Temperature studies on two explosives, RDX and HMX. Acta Crystallogr. A67, 160-173 (2011
    • (2011) Acta Crystallogr , vol.A67 , pp. 160-173
    • Zhurov, V.V.1    Zhurova, E.A.2    Stash, A.I.3    Pinkerton, A.A.4
  • 88
    • 77956894524 scopus 로고    scopus 로고
    • Validation of experimental charge densities: Refinement of themacrolide antibiotic roxithromycin
    • J. J. Holstein, P. Luger, R. Kalinowski, S. Mebs, C. Paulmann, B. Dittrich, Validation of experimental charge densities: Refinement of themacrolide antibiotic roxithromycin. Acta Crystallogr. B66, 568-577 (2010
    • (2010) Acta Crystallogr , vol.B66 , pp. 568-577
    • Holstein, J.J.1    Luger, P.2    Kalinowski, R.3    Mebs, S.4    Paulmann, C.5    Dittrich, B.6
  • 89
    • 34548023048 scopus 로고    scopus 로고
    • Can the interaction density be measured? the example of the non-standard amino acid sarcosine
    • B. Dittrich, M. A. Spackman, Can the interaction density be measured?. The example of the non-standard amino acid sarcosine. Acta Crystallogr. A63, 426-436 (2007
    • (2007) Acta Crystallogr , vol.A63 , pp. 426-436
    • Dittrich, B.1    Spackman, M.A.2
  • 90
    • 34250631994 scopus 로고    scopus 로고
    • Experimental charge density of sucrose at 20 K: Bond topological, atomic, and intermolecular quantitative properties
    • D. M. M. Jaradat, S. Mebs, L. Checinska, P. Luger, Experimental charge density of sucrose at 20 K: Bond topological, atomic, and intermolecular quantitative properties. Carbohydr. Res. 342, 1480-1489 (2007
    • (2007) Carbohydr. Res , vol.342 , pp. 1480-1489
    • Jaradat, D.M.M.1    Mebs, S.2    Checinska, L.3    Luger, P.4
  • 91
    • 44249106591 scopus 로고    scopus 로고
    • Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data
    • C. B. Hübschle, B. Dittrich, S. Grabowsky, M. Messerschmidt, P. Luger, Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data. Acta Crystallogr. B64, 363-374 (2008
    • (2008) Acta Crystallogr , vol.B64 , pp. 363-374
    • Hübschle, C.B.1    Dittrich, B.2    Grabowsky, S.3    Messerschmidt, M.4    Luger, P.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.