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@article{345487,
author = {Prokop, Martin and Damborský, Jiří and Koča, Jaroslav},
article_number = {9},
keywords = {HALOALKANE DEHALOGENASE; SUBSTRATE-SPECIFICITY; CATALYTIC MECHANISM},
language = {eng},
issn = {1367-4803},
journal = {Bioinformatics},
title = {TRITON: in silico construction of protein mutants and prediction of their activities},
url = {http://www.ncbr.chemi.muni.cz/~jiri/ABSTRACTS/bioinf00.html},
volume = {16},
year = {2000}
}
TY - JOUR
ID - 345487
AU - Prokop, Martin - Damborský, Jiří - Koča, Jaroslav
PY - 2000
TI - TRITON: in silico construction of protein mutants and prediction of their activities
JF - Bioinformatics
VL - 16
IS - 9
SP - 845
EP - 845
SN - 13674803
KW - HALOALKANE DEHALOGENASE
KW - SUBSTRATE-SPECIFICITY
KW - CATALYTIC MECHANISM
UR - http://www.ncbr.chemi.muni.cz/~jiri/ABSTRACTS/bioinf00.html
N2 - 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
ER -
PROKOP, Martin, Jiří DAMBORSKÝ a Jaroslav KOČA. TRITON: in silico construction of protein mutants and prediction of their activities. \textit{Bioinformatics}. 2000, roč.~16, č.~9, s.~845-846. ISSN~1367-4803.
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