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Volumn 11, Issue 16, 2005, Pages 4621-4634

Progress in the understanding of drug-receptor interactions, Part 1: Experimental charge-density study of an angiotensin II receptor antagonist (C30H30N6O3S) at T =17 K

Author keywords

Charge density distribution; Electrostatic interactions; Interaction directionality; Topological analysis; X ray diffraction

Indexed keywords

CHARGE-DENSITY DISTRIBUTION; ELECTROSTATIC INTERACTIONS; INTERACTION DIRECTIONALITY; TOPOLOGICAL ANALYSIS;

EID: 23744450692     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400964     Document Type: Article
Times cited : (36)

References (103)
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    • note
    • The temperature of the data collection performed in 1994 has been earlier reported erroneously as 18(1) K (e.g., in refs. [14] and [21]).
  • 58
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    • (Ed.: A. J. C. Wilson), Kluwer Academic Publishers, Dordrecht, The Netherlands
    • P. Coppens, P. J. Becker in International Tables for Crystallography, Vol. C (Ed.: A. J. C. Wilson), Kluwer Academic Publishers, Dordrecht, The Netherlands, 1995, p. 628.
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    • note
    • bcp value is also significantly lower than expected (see Table 3).
  • 76
    • 33644577937 scopus 로고    scopus 로고
    • note
    • Note that for three of them, H5A⋯O3, H9⋯N4, and S1⋯N5, the (3,-1) critical point of ρ(r) was easily found even when less extended multipole models, for example, only up to octupoles for carbon, nitrogen, and oxygen atoms and hexadecapoles for the sulfur atom, were adopted to interpret the X-ray data. However, to find the bcp of the S1⋯O1 short contact, hexadecapoles were also necessary for the other non-hydrogen atoms.
  • 80
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    • and references therein
    • a) T. Steiner, Chem. Commun. 1997, 727-734, and references therein;
    • (1997) Chem. Commun. , pp. 727-734
    • Steiner, T.1
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    • note
    • -1.
  • 97
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    • "Tables of atomic functions", supplement to IBM: E. Clementi, IBM J. Res. Dev. 1965, 9, Issue 2.
    • (1965) IBM J. Res. Dev. , vol.9 , Issue.2
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  • 102
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    • b) J. D. Dunitz, V. Schomaker, K. N. Trueblood, J. Phys. Chem. 1988, 92, 856-867. The performance of our code has been repeatedly verified by comparison with that of the THMA code:
    • (1988) J. Phys. Chem. , vol.92 , pp. 856-867
    • Dunitz, J.D.1    Schomaker, V.2    Trueblood, K.N.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.