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Journal article
Glycine in Water Favors the Polyproline II State
Biomolecules (Basel, Switzerland), v 10(8), pp 1-20
01 Aug 2020
PMID: 32751224
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Conformational preferences of amino acid residues in water are determined by the backbone and side-chain properties. Alanine is known for its high polyproline II (pPII) propensity. The question of relative contributions of the backbone and side chain to the conformational preferences of alanine and other amino acid residues in water is not fully resolved. Because glycine lacks a heavy-atom side chain, glycine-based peptides can be used to examine to which extent the backbone properties affect the conformational space. Here, we use published spectroscopic data for the central glycine residue of cationic triglycine in water to demonstrate that its conformational space is dominated by the pPII state. We assess three commonly used molecular dynamics (MD) force fields with respect to their ability to capture the conformational preferences of the central glycine residue in triglycine. We show that pPII is the mesostate that enables the functional backbone groups of the central residue to form the most hydrogen bonds with water. Our results indicate that the pPII propensity of the central glycine in GGG is comparable to that of alanine in GAG, implying that the water-backbone hydrogen bonding is responsible for the high pPII content of these residues.
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Details
- Title
- Glycine in Water Favors the Polyproline II State
- Creators
- Brian Andrews - Drexel UniversityShuting Zhang - Drexel UniversityReinhard Schweitzer-Stenner - Drexel UniversityBrigita Urbanc - Drexel University
- Publication Details
- Biomolecules (Basel, Switzerland), v 10(8), pp 1-20
- Publisher
- Mdpi
- Number of pages
- 20
- Grant note
- MCB-1817650 / National Science Foundation; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Physics
- Web of Science ID
- WOS:000579666800001
- Scopus ID
- 2-s2.0-85088937357
- Other Identifier
- 991019167910704721
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- Web of Science research areas
- Biochemistry & Molecular Biology