Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity

Chemical Physics Letters

Volumn 418, Issue 4-6, 2006, Pages 373-376

  Pieraccini, Stefano ^a   Sironi, Maurizio ^a,c   Colombo, Giorgio ^b,c  

^a UNIVERSITY OF MILAN   (Italy)

^b CNR   (Italy)

^c Center of Biomolecular Interdisciplinary Studies and Industrial Applications   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACYLATION; CATALYSTS; COMPUTER SIMULATION; ELECTRON TRANSITIONS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

ENERGY-STRUCTURE; MOLECULAR RECOGNITION; REGIOSELECTIVITY; SELECTIVE TRANSFORMATION;

ENZYMES;

EID: 31044436416     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.10.147     Document Type: Article

References (18)

1. V.L. Schramm Annu. Rev Biochem. 67 1998 693
2. D.A. Kraut, K.S. Carrol, and D. Herschlag Annu. Rev. Biochem. 72 2003 517
3. B. Danieli, F. Peri, G. Roda, G. Carrea, and S. Riva Tetrahedron 55 1999 2045
4. G.M. Morris, D.S. Goodsell, R.S. Halliday, R. Huey, R.K. Belew, and A.J. Olson J. Comput. Chem. 19 1998 1639
5. D.A. Case Amber7 2002 University of California San Francisco
6. J. Wong, P. Cieplack, and P.A. Kollman J. Comput. Chem. 21 2000 1049
7. R.J. Woods, R.A. Dwek, C.J. Edge, and B. Fraser-Reid J. Phys. Chem. 99 1995 3832
8. T. Darden, D. York, and L. Pedersen J. Chem. Phys. 98 1993 10089
9. S. Riva, personal communication.
10. A. Warshel, G. Naray-Szabo, F. Sussman, and J.K. Hwang Biochemistry 28 1989 3629
11. T. Ke, B. Tidor, and A.M. Klibanov Biotechnol. Bioeng. 57 1998 741
12. G. Colombo, S. Toba, and K.M. Merz Jr. J. Am. Chem. Soc. 121 1999 3486
13. G. Colombo, G. Ottolina, G. Carrea, and K.M. Merz Jr. Chem. Commun. 2000 559
14. J.J.P. Stewart J. Comput. Chem. 10 1989 209
15. J.J.P. Stewart J. Comput. Chem. 10 1989 221
16. J.J.P. Stewart J. Comput. Chem. 12 1991 320
17. V. Daggett, S. Schröder, and P.A. Kollman J. Am. Chem. Soc. 113 1991 8926
18. A. Cheng Roar 2.0 1999 The Pennsylvania State University