Detailed study of interactions between small molecules and proteins using molecular modeling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F04%3A00009965" target="_blank" >RIV/00216224:14310/04:00009965 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

čeština

Název v původním jazyce

Detailed study of interactions between small molecules and proteins using molecular modeling

Popis výsledku v původním jazyce

Detailed knowledge of interactions inside the proteins plays an important role in drug design. Experimental methods such as X-crystallography, NMR spectroscopy and neutron diffraction are typical experimental methods to analyze these interactions at atomic level [1]. These experimental methods can, in some cases, be complemented by molecular modeling methods. The molecular docking combined with flexible conformational search, molecular dynamics and quantum dynamics are the most used modeling methods atthis time. Recently, the interactions of solvent molecules with cyclin dependent kinase (CDK2) using molecular dynamics were studied in our laboratory [2]. The study was extended to molecular dynamics with mixtured solvent (water molecules mixtured withsmall organic molecules) and also to utilization of systematic molecular docking of small organic molecules into CDK2 using CICADA [3, 4] program. The results of such calculations will be used. As a mixtured solvent water + dimethylether

Název v anglickém jazyce

Detailed study of interactions between small molecules and proteins using molecular modeling

Popis výsledku anglicky

Detailed knowledge of interactions inside the proteins plays an important role in drug design. Experimental methods such as X-crystallography, NMR spectroscopy and neutron diffraction are typical experimental methods to analyze these interactions at atomic level [1]. These experimental methods can, in some cases, be complemented by molecular modeling methods. The molecular docking combined with flexible conformational search, molecular dynamics and quantum dynamics are the most used modeling methods atthis time. Recently, the interactions of solvent molecules with cyclin dependent kinase (CDK2) using molecular dynamics were studied in our laboratory [2]. The study was extended to molecular dynamics with mixtured solvent (water molecules mixtured withsmall organic molecules) and also to utilization of systematic molecular docking of small organic molecules into CDK2 using CICADA [3, 4] program. The results of such calculations will be used. As a mixtured solvent water + dimethylether

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

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

Materials in Structure Chemistry, Biology, Physics and Technology

ISBN

1211 - 5894

ISSN

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e-ISSN

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Počet stran výsledku

1

Strana od-do

47-47

Název nakladatele

Krystalografická společnost

Místo vydání

Praha

Místo konání akce

Nové Hrady

Datum konání akce

11. 3. 2004

Typ akce podle státní příslušnosti

CST - Celostátní akce

Kód UT WoS článku

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