Computational enzymology

被引：33

作者：

Bruice, TC ^{[1
]}

Kahn, K ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

来源：

CURRENT OPINION IN CHEMICAL BIOLOGY | 2000年 / 4卷 / 05期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S1367-5931(00)00129-0

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Recent advances in computational methods and the availability of fast, affordable computers have made the modeling of enzymatic reactions practical. The remaining challenges include achieving the accuracy level at which thermodynamic parameters and kinetic constants for different substrates, mutant enzymes, or in the presence of allosteric effecters can be predicted quantitatively.

引用

页码：540 / 544

页数：5

共 67 条

[1] Walden-inversion-enforced transition-state stabilization in a protein tyrosine phosphatase [J].

Alhambra, C ;

Wu, L ;

Zhang, ZY ;

Gao, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (16) :3858-3866

[2] A hybrid density functional theory molecular mechanics study of nickel-iron hydrogenase: Investigation of the active site redox states [J].

Amara, P ;

Volbeda, A ;

Fontecilla-Camps, JC ;

Field, MJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (18) :4468-4477

[3]

AMARA P, 1999, THEORET COMPUT CHEM, V8, P1

[4] Some difficulties encountered with AM1 and PM3 calculations [J].

Anh, NT ;

Frison, G ;

Solladié-Cavallo, A ;

Metzner, P .

TETRAHEDRON, 1998, 54 (42) :12841-12852

[5] Quantum chemical computations on parts of large molecules: The ab initio local self consistent field method [J].

Assfeld, X ;

Rivail, JL .

CHEMICAL PHYSICS LETTERS, 1996, 263 (1-2) :100-106

[6] Progress toward chemical accuracy in the computer simulation of condensed phase reactions [J].

Bash, PA ;

Ho, LL ;

MacKerell, AD ;

Levine, D ;

Hallstrom, P .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1996, 93 (08) :3698-3703

[7] Hybrid ab initio quantum mechanics molecular mechanics calculations of free energy surfaces for enzymatic reactions:: The nucleophilic attack in subtilisin [J].

Bentzien, J ;

Muller, RP ;

Florián, J ;

Warshel, A .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (12) :2293-2301

[8] Ground state and transition state contributions to the rates of intramolecular and enzymatic reactions [J].

Bruice, TC ;

Lightstone, FC .

ACCOUNTS OF CHEMICAL RESEARCH, 1999, 32 (02) :127-136

[9] Chemical basis for enzyme catalysis [J].

Bruice, TC ;

Benkovic, SJ .

BIOCHEMISTRY, 2000, 39 (21) :6267-6274

[10] CRITICAL TEST OF PM3 CALCULATED GAS-PHASE ACIDITIES [J].

BURK, P ;

KOPPEL, IA .

THEORETICA CHIMICA ACTA, 1993, 86 (05) :417-427

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