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A molecular dynamics study of acylphosphatase in aggregation-promoting conditions: The influence of trifluoroethanol/water solvent

✍ Scribed by Dagmar Flöck; Isabella Daidone; Alfredo Di Nola

Publisher
Wiley (John Wiley & Sons)
Year
2004
Tongue
English
Weight
258 KB
Volume
75
Category
Article
ISSN
0006-3525

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✦ Synopsis

Abstract

The 98‐residue protein acylphosphatase exhibits a high propensity for aggregation under certain conditions. Aggregates formed from wild‐type acylphosphatase in the presence of 2,2,2‐trifluoroethanol and from highly destabilized mutants are essentially identical in structure. Furthermore, it has been shown by mutational studies that different regions of the protein are important for aggregation and folding. In the present molecular dynamics study, we compare the behavior of the protein in aqueous solution and in a 25 % (v/v) 2,2,2‐trifluoroethanol/water environment mimicking the experimental conditions. The 2,2,2‐trifluoroethanol surrounding affects the structure of the protein mostly in the regions important for aggregation, in good agreement with experimental data. This suggests that the early step of (partly) unfolding, which precedes the aggregation process, has been observed. © 2004 Wiley Periodicals, Inc. Biopolymers, 2004

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