Document Detail

Crucial Importance of Water Structure Modification on Trimethylamine-N-oxide Counteracting Effect at High Pressure.
MedLine Citation:
PMID:  23268746     Owner:  NLM     Status:  Publisher    
Penetration of water molecules into the protein interior under high hydrostatic pressure conditions, leading to protein structural transition, is a well-known phenomenon. The counteracting effect of a naturally occurring osmolyte, trimethylamine-N-oxide (TMAO), against pressure-induced protein denaturation is also well-established. But, what is largely unknown is the mechanism by which TMAO counteracts this protein denaturation. So to provide a molecular level understanding of how TMAO protects proteins at high pressure, we report here molecular dynamics (MD) computer simulation results for aqueous solutions of N-methylacetamide (NMA) with different TMAO concentrations over a wide range of pressures relevant to protein denaturation. Hydration behavior of NMA is analyzed at different conditions chosen. It is observed that, hydrostatic pressure leads to a significant compression of hydration shell of nonpolar groups and increases hydration number. The compression is relatively insignificant in the vicinity of hydrogen bonding sites. TMAO can prevent pressure-induced enhanced hydration of NMA molecules. Interaction of TMAO with NMA and the structural and dynamical properties of water (site-site radial distribution function, coordination number, hydrogen-bond number and life-time) are also investigated to find the origin of the counteracting action of TMAO. Our results confirm that TMAO and pressure have counteracting effects on the water structural and dynamical properties, giving an explanation as to how TMAO counteracts pressure-conferred denaturation of proteins.
Rahul Sarma; Sandip Paul
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-12-27
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-27     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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