MOLE 2.0: advanced approach for analysis of biomacromolecular channels

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33145679" target="_blank" >RIV/61989592:15310/13:33145679 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14740/13:00066334

Výsledek na webu

<a href="http://www.jcheminf.com/content/5/1/39" target="_blank" >http://www.jcheminf.com/content/5/1/39</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1186/1758-2946-5-39" target="_blank" >10.1186/1758-2946-5-39</a>

Jazyk výsledku

angličtina

Název v původním jazyce

MOLE 2.0: advanced approach for analysis of biomacromolecular channels

Popis výsledku v původním jazyce

Background: Channels and pores in biomacromolecules (proteins, nucleic acids and their complexes) play significant biological roles, e. g., in molecular recognition and enzyme substrate specificity. Results: We present an advanced software tool entitledMOLE 2.0, which has been designed to analyze molecular channels and pores. Benchmark tests against other available software tools showed that MOLE 2.0 is by comparison quicker, more robust and more versatile. As a new feature, MOLE 2.0 estimates physicochemical properties of the identified channels, i.e., hydropathy, hydrophobicity, polarity, charge, and mutability. We also assessed the variability in physicochemical properties of eighty X-ray structures of two members of the cytochrome P450 superfamily. Conclusion: Estimated physicochemical properties of the identified channels in the selected biomacromolecules corresponded well with the known functions of the respective channels. Thus, the predicted physicochemical properties may prov

Název v anglickém jazyce

MOLE 2.0: advanced approach for analysis of biomacromolecular channels

Popis výsledku anglicky

Background: Channels and pores in biomacromolecules (proteins, nucleic acids and their complexes) play significant biological roles, e. g., in molecular recognition and enzyme substrate specificity. Results: We present an advanced software tool entitledMOLE 2.0, which has been designed to analyze molecular channels and pores. Benchmark tests against other available software tools showed that MOLE 2.0 is by comparison quicker, more robust and more versatile. As a new feature, MOLE 2.0 estimates physicochemical properties of the identified channels, i.e., hydropathy, hydrophobicity, polarity, charge, and mutability. We also assessed the variability in physicochemical properties of eighty X-ray structures of two members of the cytochrome P450 superfamily. Conclusion: Estimated physicochemical properties of the identified channels in the selected biomacromolecules corresponded well with the known functions of the respective channels. Thus, the predicted physicochemical properties may prov

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Cheminformatics

ISSN

1758-2946

e-ISSN

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Svazek periodika

5

Číslo periodika v rámci svazku

AUG

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

"39-1"-"39-13"

Kód UT WoS článku

000324125500001

EID výsledku v databázi Scopus

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