TRITON:grafický software pro modelování bílkovinných mutantů a výpočet reakčních spojení.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F04%3A00010542" target="_blank" >RIV/00216224:14310/04:00010542 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

TRITON: graphic software for modelling protein mutants and calculation reaction pathways

Popis výsledku v původním jazyce

One of the objectives of protein engineering is to propose and construct modified proteins with improved activity for substrate of interest. Systematic computational investigation of many protein variants requires the preparation and handling of a largenumber 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. The graphical program TRITON has been developed for modelling protein mutants and assessment of their activities. Protein mutants are modelled from wild type structure by homology modelling using external program MODELLER. Chemical reactions taking place in the mutants active site are modelled using semi-empirical quantum mechanic program MOPAC. Semi-quantitalive 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 offe

Název v anglickém jazyce

TRITON: graphic software for modelling protein mutants and calculation reaction pathways

Popis výsledku anglicky

One of the objectives of protein engineering is to propose and construct modified proteins with improved activity for substrate of interest. Systematic computational investigation of many protein variants requires the preparation and handling of a largenumber 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. The graphical program TRITON has been developed for modelling protein mutants and assessment of their activities. Protein mutants are modelled from wild type structure by homology modelling using external program MODELLER. Chemical reactions taking place in the mutants active site are modelled using semi-empirical quantum mechanic program MOPAC. Semi-quantitalive 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 offe

Druh

D - Stať ve sborníku

CEP obor

CE - Biochemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2004

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Modelling and Design of Molecular Materials, Program-Book of Abstract

ISBN

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ISSN

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e-ISSN

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Počet stran výsledku

1

Strana od-do

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Název nakladatele

University of Wroclav

Místo vydání

Wroclaw

Místo konání akce

Wroclaw

Datum konání akce

1. 1. 2004

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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