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Volumn 44, Issue 6, 2005, Pages 904-909

Towards a rational design of antibody catalysts through computational chemistry

Author keywords

Catalytic antibodies; Computer chemistry; Enzyme models; Oxy Cope rearrangement

Indexed keywords

CATALYSTS; STABILIZATION; SUBSTRATES;

EID: 13744253946     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200461325     Document Type: Article
Times cited : (8)

References (38)
  • 1
    • 33947547892 scopus 로고
    • L. Pauling, Chem. Eng. News 1946, 24, 1375-1377; L. Pauling, Am. Sci. 1948, 36, 51; L. Pauling, Nature 1948, 161, 707-709.
    • (1946) Chem. Eng. News , vol.24 , pp. 1375-1377
    • Pauling, L.1
  • 2
    • 84912208190 scopus 로고
    • L. Pauling, Chem. Eng. News 1946, 24, 1375-1377; L. Pauling, Am. Sci. 1948, 36, 51; L. Pauling, Nature 1948, 161, 707-709.
    • (1948) Am. Sci. , vol.36 , pp. 51
    • Pauling, L.1
  • 3
    • 0000421878 scopus 로고
    • L. Pauling, Chem. Eng. News 1946, 24, 1375-1377; L. Pauling, Am. Sci. 1948, 36, 51; L. Pauling, Nature 1948, 161, 707-709.
    • (1948) Nature , vol.161 , pp. 707-709
    • Pauling, L.1
  • 4
    • 0002903441 scopus 로고
    • R. Wolfenden, Acc. Chem. Res. 1972, 5, 10-18; R. Wolfenden, M. J. Snider, Acc. Chem. Res. 2001, 34, 938-945.
    • (1972) Acc. Chem. Res. , vol.5 , pp. 10-18
    • Wolfenden, R.1
  • 18
    • 0037011407 scopus 로고    scopus 로고
    • P. G. Schultz, J. Yin, R. A. Lerner, Angew. Chem. 2002, 114, 4607-4618; Angew. Chem. Int. Ed. 2002, 41, 4427-4435.
    • (2002) Angew. Chem. Int. Ed. , vol.41 , pp. 4427-4435
  • 20
    • 13744252927 scopus 로고    scopus 로고
    • note
    • From a computational point of view, the fact that no covalent bonds exist between the substrate and the catalytic antibody allows a clear separation between the QM region and the MM region. Problems arising from frontier treatments are thus avoided. This kind of system also permits a clear analysis of the different interaction energy terms between both subsystems.
  • 23
    • 13744256755 scopus 로고    scopus 로고
    • note
    • [32] plus the substrate (39 atoms) which was was treated by AM1 semiempirical Hamiltonian. Periodic boundary conditions were used in all calculations. Because of its size, only those CA atoms within 30 A of the substrate center of mass were allowed to move (∼11500 atoms, model dependent), and the positions of the remaining atoms were frozen.
  • 24
    • 13744261775 scopus 로고    scopus 로고
    • note
    • [8] We think that this is a reasonable estimation of the expected error in the catalytic free energy barriers.
  • 25
    • 13744261929 scopus 로고    scopus 로고
    • note
    • Once the full PMF values were obtained for the oxy-Cope rearrangement (Figure 1) MD trajectories of 1 ns were carried out in the region of the MC and TS (with constraints applied just in the reaction coordinate of the latter), as well as for the TSACA complexes. The values mentioned in the text come from the averaged distances obtained in these long QM/MM trajectories.
  • 29
    • 0033791659 scopus 로고    scopus 로고
    • Critical analysis of antibody catalysis: D. Hilvert, Annu. Rev. Biochem. 2000, 69, 751-793.
    • (2000) Annu. Rev. Biochem. , vol.69 , pp. 751-793
    • Hilvert, D.1
  • 30
    • 13744251822 scopus 로고    scopus 로고
    • note
    • -1).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.