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Molecular modeling of lipase binding to a substrate-water interface.
- Source :
-
Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2012; Vol. 861, pp. 313-27. - Publication Year :
- 2012
-
Abstract
- Interactions of lipases with hydrophobic substrate-water interfaces are of great interest to design improved lipase variants and engineer reaction conditions. This chapter describes the necessary steps to carry out molecular dynamics simulations of Candida antarctica lipase B at tributyrin-water interface using the GROMACS simulation software. Special attention is drawn to the preparation of the protein and the substrate-water interface and to the analysis of the obtained trajectory.
- Subjects :
- Binding Sites
Candida enzymology
Hydrophobic and Hydrophilic Interactions
Protein Binding
Protein Conformation
Software
Solvents chemistry
Substrate Specificity
Surface Properties
Water chemistry
Candida chemistry
Fungal Proteins chemistry
Lipase chemistry
Molecular Dynamics Simulation
Triglycerides chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 1940-6029
- Volume :
- 861
- Database :
- MEDLINE
- Journal :
- Methods in molecular biology (Clifton, N.J.)
- Publication Type :
- Academic Journal
- Accession number :
- 22426727
- Full Text :
- https://doi.org/10.1007/978-1-61779-600-5_19