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Understanding the helical stability of charged peptides
  • Nitin Kumar Singh,
  • Manish Agarwal,
  • Mithun Radhakrishna
Nitin Kumar Singh
Indian Institute of Technology Gandhinagar

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Manish Agarwal
Indian Institute of Technology Delhi
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Mithun Radhakrishna
Indian Institute of Technology Gandhinagar
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Cationic helical peptides play a crucial role in applications such as anti-microbial and anti-cancer activity. The activity of these peptides directly correlates with their helicity. In this study, we have performed extensive all-atom molecular dynamics simulations of 25 Lysine-Leucine co-polypeptide sequences of varying charge density ( λ ) and patterns. Our findings showed that an increase in the charge density on the peptide leads to a gradual decrease in the helicity up to a critical charge density λ c . Beyond, λ c a complete helix to coil transition was observed. The decrease in the helicity correlated with the increased number of water molecules in first solvation shell, solvent-exposed surface area, and a higher value of the radius of gyration of the peptide.
06 Jul 2022Submitted to PROTEINS: Structure, Function, and Bioinformatics
06 Jul 2022Submission Checks Completed
06 Jul 2022Assigned to Editor
15 Jul 2022Reviewer(s) Assigned
31 Jul 2022Review(s) Completed, Editorial Evaluation Pending
01 Aug 2022Editorial Decision: Revise Minor
13 Aug 20221st Revision Received
16 Aug 2022Submission Checks Completed
16 Aug 2022Assigned to Editor
27 Aug 2022Review(s) Completed, Editorial Evaluation Pending
06 Sep 2022Editorial Decision: Accept
04 Oct 2022Published in Proteins: Structure, Function, and Bioinformatics. 10.1002/prot.26427