Computational prediction of small-molecule catalysts

被引：283

作者：

Houk, K. N. ^{[1
]}

Cheong, Paul Ha-Yeon ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

来源：

NATURE | 2008年 / 455卷 / 7211期

关键词：

D O I：

10.1038/nature07368

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Most organic and organometallic catalysts have been discovered through serendipity or trial and error, rather than by rational design. Computational methods, however, are rapidly becoming a versatile tool for understanding and predicting the roles of such catalysts in asymmetric reactions. Such methods should now be regarded as a first line of attack in the design of catalysts.

引用

页码：309 / 313

页数：5

共 38 条

[21]

2-C

[22] The mechanism of the rhodium(I)-catalyzed [2+2+1] carbocyclization reaction of dienes and CO: A computational study [J].

Pitcock, William H., Jr. ;

Lord, Richard L. ;

Baik, Mu-Hyun .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (17) :5821-5830

[23] Density functional study of the proline-catalyzed direct aldol reaction [J].

Rankin, KN ;

Gauld, JW ;

Boyd, RJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (20) :5155-5159

[24] Kemp elimination catalysts by computational enzyme design [J].

Rothlisberger, Daniela ;

Khersonsky, Olga ;

Wollacott, Andrew M. ;

Jiang, Lin ;

DeChancie, Jason ;

Betker, Jamie ;

Gallaher, Jasmine L. ;

Althoff, Eric A. ;

Zanghellini, Alexandre ;

Dym, Orly ;

Albeck, Shira ;

Houk, Kendall N. ;

Tawfik, Dan S. ;

Baker, David .

NATURE, 2008, 453 (7192) :190-U4

[25] PREDICTION AND EXPERIMENTAL-VERIFICATION OF THE STEREOSELECTIVE ELECTROCYCLIZATION OF 3-FORMYLCYCLOBUTENE [J].

RUDOLF, K ;

SPELLMEYER, DC ;

HOUK, KN .

JOURNAL OF ORGANIC CHEMISTRY, 1987, 52 (16) :3708-3710

[26] H-bonding additives act like Lewis acid catalysts [J].

Schreiner, PR ;

Wittkopp, A .

ORGANIC LETTERS, 2002, 4 (02) :217-220

[27] Bicyclic proline analogues as organocatalysts for stereoselective aldol reactions:: an in silico DFT study [J].

Shinisha, C. B. ;

Sunoj, Raghavan B. .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2007, 5 (08) :1287-1294

[28] Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules [J].

Takano, Y ;

Houk, KN .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (01) :70-77

[29] Novel small organic molecules for a highly enantioselective direct Aldol reaction [J].

Tang, Z ;

Jiang, F ;

Yu, LT ;

Cui, X ;

Gong, LZ ;

Mi, AQ ;

Jiang, YZ ;

Wu, YD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (18) :5262-5263

[30] Theozymes and compuzymes: theoretical models for biological catalysis [J].

Tantillo, DJ ;

Chen, JG ;

Houk, KN .

CURRENT OPINION IN CHEMICAL BIOLOGY, 1998, 2 (06) :743-750

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