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TRITON: in silico construction of protein mutants and prediction of their activities

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PROKOP Martin DAMBORSKÝ Jiří KOČA Jaroslav

Rok publikování 2000
Druh Článek v odborném periodiku
Časopis / Zdroj Bioinformatics
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www http://www.ncbr.chemi.muni.cz/~jiri/ABSTRACTS/bioinf00.html
Obor Biochemie
Klíčová slova HALOALKANE DEHALOGENASE; SUBSTRATE-SPECIFICITY; CATALYTIC MECHANISM
Popis 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.html.Contact: triton@chemi.muni.cz
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