Singh, Nitin KumarNitin KumarSinghAgarwal, ManishManishAgarwalRadhakrishna, MithunMithunRadhakrishna2025-08-312025-08-312023-02-0110.1002/prot.264272-s2.0-85139113332http://repository.iitgn.ac.in/handle/IITG2025/2576636121161Cationic helical peptides play a crucial role in applications such as anti-microbial and anticancer 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 ((Formula presented.)) 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 (Formula presented.). Beyond (Formula presented.) <inf>,</inf> a complete helix to coil transition was observed. The decrease in the helicity is 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.falsecharge density | helix | proteins | secondary structureArticle10970134268-276February 20235arJournal3