Ab initio QM/MM study of the citrate synthase mechanism. A low-barrier hydrogen bond is not involved

被引:99
作者
Mulholland, AJ
Lyne, PD
Karplus, M
机构
[1] Harvard Univ, Dept Chem & Biol Chem, Cambridge, MA 02138 USA
[2] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
关键词
D O I
10.1021/ja992874v
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
[No abstract available]
引用
收藏
页码:534 / 535
页数:2
相关论文
共 19 条
[11]   INSIGHTS INTO CHORISMATE MUTASE CATALYSIS FROM A COMBINED QM/MM SIMULATION OF THE ENZYME REACTION [J].
LYNE, PD ;
MULHOLLAND, AJ ;
RICHARDS, WG .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (45) :11345-11350
[12]   A hybrid QM-MM potential employing Hartree-Fock or density functional methods in the quantum region [J].
Lyne, PD ;
Hodoscek, M ;
Karplus, M .
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (18) :3462-3471
[13]   A model of the condensation step in the citrate synthase reaction [J].
Mulholland, AJ ;
Richards, WG .
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, 427 :175-184
[14]  
Mulholland AJ, 1997, PROTEINS, V27, P9
[15]   Simulations of enzymic reactions [J].
Mulholland, AJ ;
Karplus, M .
BIOCHEMICAL SOCIETY TRANSACTIONS, 1996, 24 (01) :247-254
[16]   Correlation of calculated activation energies with experimental rate constants for an enzyme catalyzed aromatic hydroxylation [J].
Ridder, L ;
Mulholland, AJ ;
Vervoort, J ;
Rietjens, IMCM .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (30) :7641-7642
[17]   The change in hydrogen bond strength accompanying charge rearrangement: Implications for enzymatic catalysis [J].
Shan, SO ;
Herschlag, D .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1996, 93 (25) :14474-14479
[18]   A VERY SHORT HYDROGEN-BOND PROVIDES ONLY MODERATE STABILIZATION OF AN ENZYME-INHIBITOR COMPLEX OF CITRATE SYNTHASE [J].
USHER, KC ;
REMINGTON, SJ ;
MARTIN, DP ;
DRUECKHAMMER, DG .
BIOCHEMISTRY, 1994, 33 (25) :7753-7759
[19]   Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds [J].
Warshel, A ;
Papazyan, A .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1996, 93 (24) :13665-13670