Conformational features of linear and cyclic enkephalins. A computational study.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F01%3A00004182" target="_blank" >RIV/00216224:14310/01:00004182 - 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

Conformational features of linear and cyclic enkephalins. A computational study.

Popis výsledku v původním jazyce

A theoretical conformational study using the CICADA program package (J. Mol. Struct. (Theochem), 1995, 337, 17-24) was performed for two linear enkephalins, Leu-enkephalin and Met-enkephalin, and two cyclic analogues, DLFE and DPDPE. The conformational flexibilities of whole molecules and selected torsions were calculated. The low energy conformers obtained were compared with structures obtained by spectroscopic methods. The mutual space positions of key elements for receptor recognition were analyzed.Conformations were clustered using RMS deviation computed for selected atoms. The different conformational behavior of aromatic rings in cyclic analogues of enkephalins was observed. While aromatic rings of cyclic analogues exhibit different conformational behavior, the linear enkephalins show similar behavior in these key parts. Hydrogen bonds predicted by spectroscopic measurements were confirmed by our calculations. Also very specific conformational features, like concerted conformati

Název v anglickém jazyce

Conformational features of linear and cyclic enkephalins. A computational study.

Popis výsledku anglicky

A theoretical conformational study using the CICADA program package (J. Mol. Struct. (Theochem), 1995, 337, 17-24) was performed for two linear enkephalins, Leu-enkephalin and Met-enkephalin, and two cyclic analogues, DLFE and DPDPE. The conformational flexibilities of whole molecules and selected torsions were calculated. The low energy conformers obtained were compared with structures obtained by spectroscopic methods. The mutual space positions of key elements for receptor recognition were analyzed.Conformations were clustered using RMS deviation computed for selected atoms. The different conformational behavior of aromatic rings in cyclic analogues of enkephalins was observed. While aromatic rings of cyclic analogues exhibit different conformational behavior, the linear enkephalins show similar behavior in these key parts. Hydrogen bonds predicted by spectroscopic measurements were confirmed by our calculations. Also very specific conformational features, like concerted conformati

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2001

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure (Theochem)

ISSN

0166-1280

e-ISSN

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Svazek periodika

540

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

20

Strana od-do

231

Kód UT WoS článku

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EID výsledku v databázi Scopus

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