Computational methods to rationalize experimental strategies in biocatalysis

被引:28
作者
Braiuca, Paolo [1 ]
Ebert, Cynthia [1 ]
Basso, Alessandra [1 ]
Linda, Paolo [1 ]
Gardossi, Lucia [1 ]
机构
[1] Univ Trieste, Dipartimento Sci Farmaceut, Lab Appl & Computat Biocatalysis, I-34127 Trieste, Italy
关键词
D O I
10.1016/j.tibtech.2006.07.001
中图分类号
Q81 [生物工程学(生物技术)]; Q93 [微生物学];
学科分类号
071005 ; 0836 ; 090102 ; 100705 ;
摘要
Computational methods are more and more widely applied in biocatalysis to gain rational guidelines, to orient experimental planning and, ultimately, to avoid expensive and time-consuming experiments. In this respect, molecular modelling, multivariate statistical analysis and chemometrics in general are useful computational tools, although they follow completely different investigative approaches.
引用
收藏
页码:419 / 425
页数:7
相关论文
共 49 条
[1]  
[Anonymous], CHEMOMETRIC METHODS
[2]  
[Anonymous], ACS S SER, DOI DOI 10.1002/anie.200460416
[3]  
[Anonymous], EUR J PHARM SCI, DOI DOI 10.1021/jm000941m
[4]   Computational analysis of the aminic subsite of PGA explains the influence of amine structure on enantioselectivity [J].
Basso, A ;
Braiuca, P ;
Clementi, S ;
Ebert, C ;
Gardossi, L ;
Linda, P .
JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC, 2002, 19 :423-430
[5]   GRID/tetrahedral intermediate computational approach to the study of selectivity of penicillin G acylase in amide bond synthesis [J].
Basso, A ;
Braiuca, P ;
Ebert, C ;
Gardossi, L ;
Linda, P ;
Benedetti, F .
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 2002, 1601 (01) :85-92
[6]   Controlling lipase enantioselectivity for organic synthesis [J].
Berglund, P .
BIOMOLECULAR ENGINEERING, 2001, 18 (01) :13-22
[7]   Molecular basis of perhydrolase activity in serine hydrolases [J].
Bernhardt, P ;
Halt, K ;
Kazlauskas, RJ .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44 (18) :2742-2746
[8]   CHEMOMETRIC OPTIMIZATION OF AN ASYMMETRIC REDUCTION CATALYZED BY BAKERS-YEAST [J].
BOCCU, E ;
EBERT, C ;
GARDOSSI, L ;
GIANFERRARA, T ;
LINDA, P .
BIOTECHNOLOGY AND BIOENGINEERING, 1990, 35 (09) :928-934
[9]   De novo design of biocatalysts [J].
Bolon, DN ;
Voigt, CA ;
Mayo, SL .
CURRENT OPINION IN CHEMICAL BIOLOGY, 2002, 6 (02) :125-129
[10]   Catalytic promiscuity in biocatalysis: Using old enzymes to form new bonds and follow new pathways [J].
Bornscheuer, UT ;
Kazlauskas, RJ .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2004, 43 (45) :6032-6040