Impact of arginine modified SNARE peptides on interactions with phospholipid bilayers and coiled-coil formation: A molecular dynamics study

Membrane fusion plays a vital role in several biological processes such as cellular uptake, communication between cells and RNA delivery. Due to its complexity, model membranes minimalistic protein models are often used gain insight into the process. Coiled–coil (CC) peptides, consisting of two five α–helical highly advantageous models. One most common CC complex is formed complementary peptides E ((KIAALKE)4) K ((EIAALEK)4). In this system, have been suggested prime membrane for by causing small lipid protrusions within membrane, increasing local curvature dehydration. study, we develop library based on peptide sequence substituting lysine amino acids with arginine at varying heptad locations. By molecular dynamics simulations, find that amount results enhanced affinity membrane. With coarse-grained show interaction triggers increased without significantly disrupting packing. Additionally, all modified retain capability forming complexes peptides. Our suggest positioning critical when designing Peptides arginines located N–terminus (ARG1, ARG6) greater simulations introducing sequences can enhance binding via hydrogen bonds may lead more effective than E–K complexes.