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Volumn 121, Issue 28, 1999, Pages 6542-6555

Influence of electrostatic effects on activation barriers in enzymatic reactions: Pyridoxal 5'-phosphate-dependent decarboxylation of α-amino acids

Author keywords

[No Author keywords available]

Indexed keywords

ALPHA AMINO ACID; PYRIDOXAL 5 PHOSPHATE;

EID: 0033591876     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9907616     Document Type: Article
Times cited : (70)

References (61)
  • 18
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    • (1972) Enzymes, 3rd Ed. , vol.6 , pp. 217-253
    • Boeker, E.A.1    Snell, E.E.2
  • 35
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    • For Natural Population Analysis (NPA)
    • (b) For Natural Population Analysis (NPA)
  • 36
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    • see: (c) Reed, A. R.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735. (d) Reed, A. E.; Curtiss, L.A.; Weinhold, F. Chem. Rev. 1988, 88, 899. (e) Weinhold, F.; Carpenter, J. E. In The Structure of Small Molecules and Ions; Naaman, R., Vager, Z., Eds.; Plenum Press: New York, 1988; p 227. (f) Reed, A. E.; Weinhold, F. Isr. J. Chem. 1991, 31, 277.
    • (1985) J. Chem. Phys. , vol.83 , pp. 735
    • Reed, A.R.1    Weinstock, R.B.2    Weinhold, F.3
  • 37
    • 0011083499 scopus 로고
    • see: (c) Reed, A. R.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735. (d) Reed, A. E.; Curtiss, L.A.; Weinhold, F. Chem. Rev. 1988, 88, 899. (e) Weinhold, F.; Carpenter, J. E. In The Structure of Small Molecules and Ions; Naaman, R., Vager, Z., Eds.; Plenum Press: New York, 1988; p 227. (f) Reed, A. E.; Weinhold, F. Isr. J. Chem. 1991, 31, 277.
    • (1988) Chem. Rev. , vol.88 , pp. 899
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 38
    • 0002177927 scopus 로고
    • Naaman, R., Vager, Z., Eds.; Plenum Press: New York
    • see: (c) Reed, A. R.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735. (d) Reed, A. E.; Curtiss, L.A.; Weinhold, F. Chem. Rev. 1988, 88, 899. (e) Weinhold, F.; Carpenter, J. E. In The Structure of Small Molecules and Ions; Naaman, R., Vager, Z., Eds.; Plenum Press: New York, 1988; p 227. (f) Reed, A. E.; Weinhold, F. Isr. J. Chem. 1991, 31, 277.
    • (1988) The Structure of Small Molecules and Ions , pp. 227
    • Weinhold, F.1    Carpenter, J.E.2
  • 39
    • 85005722995 scopus 로고
    • see: (c) Reed, A. R.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735. (d) Reed, A. E.; Curtiss, L.A.; Weinhold, F. Chem. Rev. 1988, 88, 899. (e) Weinhold, F.; Carpenter, J. E. In The Structure of Small Molecules and Ions; Naaman, R., Vager, Z., Eds.; Plenum Press: New York, 1988; p 227. (f) Reed, A. E.; Weinhold, F. Isr. J. Chem. 1991, 31, 277.
    • (1991) Isr. J. Chem. , vol.31 , pp. 277
    • Reed, A.E.1    Weinhold, F.2
  • 45
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    • note
    • (a) The Mulliken charges for 5b calculated using the HF/6-31G(d) wave function and the MP2/6-31G(d) geometry are close to NPA charges computed using an electron-correlated (B3LYP/6-31G(d)) wave function (Figure 4).
  • 46
    • 0344274836 scopus 로고    scopus 로고
    • note
    • 14c
  • 48
    • 0345137312 scopus 로고    scopus 로고
    • note
    • 15c At an infinite distance between charged centers, this electrostatic interaction results in a large energy increase that is reduced to about 6 kcal/mol when the charged centers are brought together as in 5b.
  • 49
    • 0011407566 scopus 로고    scopus 로고
    • August 1997 Release: NIST Chemistry WebBook
    • (c) Data from NIST Standard Reference Database 69, August 1997 Release: NIST Chemistry WebBook (http:// webbook.nist.gov/chemistry).
    • Data from NIST Standard Reference Database 69


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