Document Detail


Effect of pressure on the conformation of proteins. A molecular dynamics simulation of lysozyme.
MedLine Citation:
PMID:  16243554     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The effect of pressure on the structure and mobility of lysozyme was studied by molecular dynamics computer simulation at 1 and 3 kbar (1 atm = 1.01325 bar = 101.325 kPa). The results have good agreement with the available experimental data, allowing the analysis of other features of the effect of pressure on the protein solution. The studies of mobility show that although the general mobility is restricted under pressure this is not true for some particular residues. From the analysis of secondary structure along the trajectories it is observed that the conformation under pressure is more stable, suggesting that pressure acts as a 'conformer selector' on the protein. The difference in solvent-accessed surface (SAS) with pressure shows a clear inversion of the hydrophilic/hydrophobic SAS ratio, which consequently shows that the hydrophobic interaction is considerably weaker under high hydrostatic pressure conditions.
Authors:
Andrés N McCarthy; J Raúl Grigera
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2005-10-21
Journal Detail:
Title:  Journal of molecular graphics & modelling     Volume:  24     ISSN:  1093-3263     ISO Abbreviation:  J. Mol. Graph. Model.     Publication Date:  2006 Jan 
Date Detail:
Created Date:  2005-12-19     Completed Date:  2006-03-17     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  9716237     Medline TA:  J Mol Graph Model     Country:  United States    
Other Details:
Languages:  eng     Pagination:  254-61     Citation Subset:  IM    
Affiliation:
Instituto de Física de Líquidos y Sistemas Biológicos (IFLYSIB), CONICET-UNLP-CIC, La Plata, Argentina.
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MeSH Terms
Descriptor/Qualifier:
Carbon / chemistry
Computer Simulation*
Hydrophobicity
Muramidase / chemistry*
Pressure
Protein Conformation
Solvents / chemistry
Chemical
Reg. No./Substance:
0/Solvents; 7440-44-0/Carbon; EC 3.2.1.17/Muramidase

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