Side-chain and backbone ordering in a polypeptide.

Yanjie Wei; Walter Nadler; Ulrich H E Hansmann

doi:10.1063/1.2364890

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Side-chain and backbone ordering in a polypeptide.

Yanjie Wei·Walter Nadler·Ulrich H E Hansmann

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Abstract

We report results from multicanonical simulations of polyglutamic acid chains of length of ten residues. For this simple polypeptide we observe a decoupling of backbone and side-chain ordering in the folding process. While the details of the two transitions vary between the peptide in gas phase and in an implicit solvent, our results indicate that, independent of the specific surroundings, upon continuously lowering the temperature side-chain ordering occurs only after the backbone topology is completely formed.

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Computer Simulation Hydrogen Bonding Models, Molecular Peptides Protein Structure, Tertiary Temperature Journal Article Research Support, U.S. Gov't, Non-P.H.S.

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Yanjie Wei, Walter Nadler, Ulrich H E Hansmann. 2006-10-28. Side-chain and backbone ordering in a polypeptide.. https://doi.org/10.1063/1.2364890

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