Energetics of β-turn formation in a mutant peptide YPGDV from influenza hemagglutinin: an MD simulation study.

Abstract excerpt

Reverse turns play an important role in protein folding, molecular recognition and in eliciting immune response. While sequence determinants of reverse turns are known, not much is known about their energetics. In this paper we have investigated the thermodynamics of a reverse turn sequence YPGDV, an experimentally well characterized turn sequence, using molecular dynamics simulations performed over a range of...

Topics

• Amino Acid Sequence
• Hemagglutinin Glycoproteins, Influenza Virus
• Hydrogen Bonding
• Molecular Dynamics Simulation
• Mutation
• Peptide Fragments
• Protein Folding
• Protein Structure, Secondary
• Temperature
• Thermodynamics