Molecular Modeling of Peptides and Proteins at National Centre
for Biomolecular Research (NCBR)

D 2002

Molecular Modeling of Peptides and Proteins at National Centre for Biomolecular Research (NCBR)

KŘÍŽ, Zdeněk, Michal OTYEPKA and Jaroslav KOČA

Basic information

Original name

Molecular Modeling of Peptides and Proteins at National Centre for Biomolecular Research (NCBR)

Authors

KŘÍŽ, Zdeněk (203 Czech Republic, guarantor), Michal OTYEPKA (203 Czech Republic) and Jaroslav KOČA (203 Czech Republic)

Edition

Praha, Materials Structure in Chemistry, Biology, Physics and Technology, p. 41-42, 2 pp. 2002

Publisher

1. setkani ceskych a slovenskych strukturnich biologu

Other information

Language

English

Type of outcome

Stať ve sborníku

Field of Study

10610 Biophysics

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

RIV identification code

RIV/00216224:14310/02:00007229

Organization unit

Faculty of Science

Keywords in English

Proteins; Peptides; Molecular dynamics; Molecular modeling

Abstract

V originále

It was discussed the projects solved at NCBR using molecular dynamics methods applied to peptides and proteins. The first project will be molecular dynamics study of phosphotriesterase, the protein that catalyzes the hydrolysis of wide range organophosphate insecticides and chemical warfare agents. The X-ray structure of phosphotriesterase has been solved, but the chemical mechanism of phosphate hydrolysis and the role of amino acids in the active site has not been explained yet. The molecular dynamics could help explain the reaction mechanism of hydrolysis. The second project will be MD study of alpha-1,4-galactosyltransferase, enzyme that catalyses the synthesis of lipopolysaccharides in bacteria Neisserii meningitis. These lipopolysaccharides ensure protection of bacteria against host immunity system. The mechanism of synthesis is not known yet. The third discussed project will be the study of cyclin dependent kinase cdk2 using molecular dynamics methods. The enzyme cdk2 plays a key role in cell cycle. The inhibitors of the enzyme are potential cancer therapeutics. The special attention was devoted to study of the tightly bound water molecules.

Links

LN00A016, research and development project

Name: BIOMOLEKULÁRNÍ CENTRUM

Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular Center

Citovat

KŘÍŽ, Zdeněk, Michal OTYEPKA and Jaroslav KOČA. Molecular Modeling of Peptides and Proteins at National Centre for Biomolecular Research (NCBR). In Materials Structure in Chemistry, Biology, Physics and Technology. Praha: 1. setkani ceskych a slovenskych strukturnich biologu, 2002, p. 41-42.

@inproceedings{483313,
   author = {Kříž, Zdeněk and Otyepka, Michal and Koča, Jaroslav},
   address = {Praha},
   booktitle = {Materials Structure in Chemistry, Biology, Physics and Technology},
   keywords = {Proteins; Peptides; Molecular dynamics; Molecular modeling},
   language = {eng},
   location = {Praha},
   pages = {41-42},
   publisher = {1. setkani ceskych a slovenskych strukturnich biologu},
   title = {Molecular Modeling of Peptides and Proteins at National Centre for Biomolecular Research (NCBR)},
   year = {2002}
}

TY  - JOUR
ID  - 483313
AU  - Kříž, Zdeněk - Otyepka, Michal - Koča, Jaroslav
PY  - 2002
TI  - Molecular Modeling of Peptides and Proteins at National Centre for Biomolecular Research (NCBR)
PB  - 1. setkani ceskych a slovenskych strukturnich biologu
CY  - Praha
KW  - Proteins
KW  - Peptides
KW  - Molecular dynamics
KW  - Molecular modeling
N2  - It was discussed the projects solved at NCBR using molecular dynamics methods applied to peptides and proteins. The first project will be molecular dynamics study of phosphotriesterase, the protein that catalyzes the hydrolysis of wide range organophosphate insecticides and chemical warfare agents. The X-ray structure of phosphotriesterase has been solved, but the chemical mechanism of phosphate hydrolysis and the role of amino acids in the active site has not been explained yet. The molecular dynamics could help explain the reaction mechanism of hydrolysis. The second project will be MD study of alpha-1,4-galactosyltransferase, enzyme that catalyses the synthesis of lipopolysaccharides in bacteria Neisserii meningitis. These lipopolysaccharides ensure protection of bacteria against host immunity system. The mechanism of synthesis is not known yet. The third discussed project will be the study of cyclin dependent kinase cdk2 using molecular dynamics methods. The enzyme cdk2 plays a key role in cell cycle. The inhibitors of the enzyme are potential cancer therapeutics. The special attention was devoted to study of the tightly bound water molecules.
ER  -

KŘÍŽ, Zdeněk, Michal OTYEPKA and Jaroslav KOČA. Molecular Modeling of Peptides and Proteins at National Centre for Biomolecular Research (NCBR). In \textit{Materials Structure in Chemistry, Biology, Physics and Technology}. Praha: 1. setkani ceskych a slovenskych strukturnich biologu, 2002, p.~41-42.

Detailed Information on Publication Record