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 a Jaroslav KOČA

Základní údaje

Originální název

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

Autoři

KŘÍŽ, Zdeněk (203 Česká republika, garant), Michal OTYEPKA (203 Česká republika) a Jaroslav KOČA (203 Česká republika)

Vydání

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

Nakladatel

1. setkani ceskych a slovenskych strukturnich biologu

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10610 Biophysics

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/02:00007229

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Proteins; Peptides; Molecular dynamics; Molecular modeling

Štítky

molecular dynamics, molecular modeling, peptides, proteins

Změněno: 20. 5. 2003 15:27, Mgr. Zdeněk Kříž, Ph.D.

Anotace

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.

Návaznosti

LN00A016, projekt VaV

Název: BIOMOLEKULÁRNÍ CENTRUM

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Biomolekulární centrum

Citovat

KŘÍŽ, Zdeněk, Michal OTYEPKA a 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, s. 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 a 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, s.~41-42.

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