TRITON: in silico construction of protein mutants and prediction of their activities
Language English Country Great Britain, England Media print
Document type Journal Article
- MeSH
- Models, Chemical MeSH
- Enzymes chemistry genetics MeSH
- Catalysis MeSH
- Mutation genetics MeSH
- Computer Simulation * MeSH
- Protein Engineering methods MeSH
- Sequence Homology, Amino Acid MeSH
- Software * MeSH
- User-Computer Interface MeSH
- Binding Sites genetics MeSH
- Computational Biology methods MeSH
- Publication type
- Journal Article MeSH
- Names of Substances
- Enzymes MeSH
MOTIVATION: One of the objectives of protein engineering is to propose and construct modified proteins with improved activity for the substrate of interest. Systematic computational investigation of many protein variants requires the preparation and handling of a large number of data files. The type of the data generated during the modelling of protein variants and the estimation of their activities offers the possibility of process automatization. RESULTS: The graphical program TRITON has been developed for modelling protein mutants and assessment of their activities. Protein mutants are modelled from the wild type structure by homology modelling using the external program MODELLER. Chemical reactions taking place in the mutants active site are modelled using the semi-empirical quantum mechanic program MOPAC. Semi-quantitative predictions of mutants activities can be achieved by evaluating the changes in energies of the system and partial atomic charges of active site residues during the reaction. The program TRITON offers graphical tools for the preparation of the input data files, for calculation and for the analysis of the generated output data. AVAILABILITY: The program TRITON can run under operating systems IRIX, Linux and NetBSD. The software is available at http://www.chemi.muni.cz/lbsd/triton.ht ml.
References provided by Crossref.org
TRITON: a graphical tool for ligand-binding protein engineering
