Abstract:
:A winter flounder antifreeze polypeptide (HPLC-6) has been studied in vacuo and in aqueous solution using molecular dynamics computer simulation techniques. The helical conformation of this polypeptide was found to be stable both in vacuum and in solution. The major stabilizing interactions were found to be the main-chain hydrogen bonds, a salt-bridge interaction, and solute-solvent hydrogen bonds. A significant bending in the middle of the polypeptide chain was observed both in vacuo and in solvent at 300 K. Possible causes of the bending are discussed. From simulations of mutant polypeptide molecules in vacuo, it is concluded that the bend in the native polypeptide was caused by side chain to backbone hydrogen bond competition involving the Thr 24 side chain and facilitated by strains on the helix resulting from the Lys 18-Glu 22 salt bridge.
journal_name
Biopolymersjournal_title
Biopolymersauthors
McDonald SM,Brady JW,Clancy Pdoi
10.1002/bip.360331002subject
Has Abstractpub_date
1993-10-01 00:00:00pages
1481-503issue
10eissn
0006-3525issn
1097-0282journal_volume
33pub_type
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