title: Computational methods to rationalize experimental strategies in biocatalysis.
abstract: 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.
authors.affiliation: Laboratory of Applied and Computational Biocatalysis, Dipartimento di Scienze Farmaceutiche, Università degli Studi, Piazzale Europa 1, 34127 Trieste, Italy.
authors.forename: Paolo
authors.initials: P
authors.lastname: Braiuca
authors.forename: Cynthia
authors.initials: C
authors.lastname: Ebert
authors.forename: Alessandra
authors.initials: A
authors.lastname: Basso
authors.forename: Paolo
authors.initials: P
authors.lastname: Linda
authors.forename: Lucia
authors.initials: L
authors.lastname: Gardossi
mesh_terms: D001709:Biotechnology; D002384:Catalysis; D019295:Computational Biology / Q000379:methods*; D004798:Enzymes / Q000737:chemistry*; D008954:Models, Biological; D008958:Models, Molecular; D015999:Multivariate Analysis; D025341:Principal Component Analysis / Q000379:methods; D021281:Quantitative Structure-Activity Relationship; D013379:Substrate Specificity
chemical_list: D004798:Enzymes