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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

čeština

Original language name

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

Original language description

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

Czech name

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

Czech description

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

Type

D - Article in proceedings

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2004

Confidentiality

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

Article name in the collection

Materials in Structure Chemistry, Biology, Physics and Technology

ISBN

1211 - 5894

ISSN

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e-ISSN

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Number of pages

1

Pages from-to

47-47

Publisher name

Krystalografická společnost

Place of publication

Praha

Event location

Nové Hrady

Event date

Mar 11, 2004

Type of event by nationality

CST - Celostátní akce

UT code for WoS article

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