2004
Analysis of Internal Motion from Molecular Dynamics of Major Urinary Protein I
NOVÁK, Petr a Pavel MACEKZákladní údaje
Originální název
Analysis of Internal Motion from Molecular Dynamics of Major Urinary Protein I
Název česky
Analýza vnitřních pohybů z molekulové dynamiky proteinu MUP I
Autoři
NOVÁK, Petr (203 Česká republika, garant) a Pavel MACEK (203 Česká republika)
Vydání
Materials Structure, Praha, The Czech and Slovak Cryst. Assoc. 2004, 1211-5894
Další údaje
Jazyk
angličtina
Typ výsledku
Článek v odborném periodiku
Obor
10600 1.6 Biological sciences
Stát vydavatele
Česká republika
Utajení
není předmětem státního či obchodního tajemství
Kód RIV
RIV/00216224:14310/04:00011144
Organizační jednotka
Přírodovědecká fakulta
Klíčová slova anglicky
molecular dynamics; MUP;
Štítky
Změněno: 31. 5. 2005 15:07, Mgr. Petr Novák, Ph.D.
V originále
Investigation of the protein of mouse urine has shown that it consists predominantly of a group of closely related proteins termed the Major Urinary Proteins (MUPs). These are acidic proteins (pI values from 4.2 to 4.7) with molecular masses of approximately 19 kDa. The MUPs are associated with pheromonally active ligands including relatively tightly bound 2-sec-butyl-4,5-dihydrothiazole. Thus MUPs may serve as a model of proteins binding small, hydrophobic ligands that are known to possess the capability of chemical signaling. Structure of MUP-I was determined crystallographically. The X-ray structures of MUP-I with and without ligand were taken and hydrogens, counter-ions and box of explicit water molecules were added. The system was minimized, heated and equilibrated and then the molecular dynamics was ran. From whole trajectory a 6ns-long part was taken and used for further analysis of internal motions of MUP-I. Correlation functions and frequency dependent order parameters have been calculated.All molecular dynamics was performed with AMBER7 software package.
Česky
Z trajektorie vzniklé ze simulace molekulové dynamiky proteinu MUP-I byly vypočteny parametry popisující vnitřní pohyby v molekule proteinu.
Návaznosti
| LN00A016, projekt VaV |
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