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Volumn 14, Issue 32, 2008, Pages 9981-9989

Models of the ox1 state of methylcoenzyme M reductase: Where are the electrons?

Author keywords

Density functional calculations; Electronic structure; Enzymes; EPR spectroscopy; Nickel

Indexed keywords

METHYL COENZYME M REDUCTASE; NICKEL; OXIDOREDUCTASE;

EID: 55449135245     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200800648     Document Type: Article
Times cited : (3)

References (43)
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    • The ADF program system was obtained from Scientific Computing and Modeling, Amsterdam (http://www.scm.com/). For a description of the methods used in ADF, see: G. T. Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. Van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
    • The ADF program system was obtained from Scientific Computing and Modeling, Amsterdam (http://www.scm.com/). For a description of the methods used in ADF, see: G. T. Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. Van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
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    • The OLYP functional is based on the OPTX exchange functional (N. C. Handy, A. J. Cohen, J. Mol. Phys. 2001, 99, 403-412)
    • The OLYP functional is based on the OPTX exchange functional (N. C. Handy, A. J. Cohen, J. Mol. Phys. 2001, 99, 403-412)
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    • and the LYP correlation functional (C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 57, 785-789).
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    • For a similar difference between PW91 and B3LYP spin-density profiles for NO complexes, see: J. Conradie, A. Ohosh, J. Phys. Chem. B 2007, 111, 12621-12624.
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    • DFT modeling studies of heme-thiolate proteins have shown that the thiolate spin density may be modulated by environmental factors such as a hydrogen-bond donor; for example, seeF. Ogliaro, S. Cohen, S. P. de Visser, S. Shaik, J. Am. Chem. Soc. 2000, 122, 12892-12893
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.