Alladi Ramakrishnan Hall

Aggregation dynamics of charged peptides in water: effect of salt concentration

Dr Susmita Ghosh

IMSc

Extensive molecular dynamics simulations have been employed to probe the effects of salts on the kinetics and dynamics of early-stage aggregated structures of steric zipper peptides in water. The simulations reveal that the valency of salts play a crucial role in initiating the aggergation of the peptides: monovalent salts have higher tendency to induce aggregation of the peptides compared to the divalent salts. Interestingly the aggregate conformation also depends on the valency of the counterion and a tendency of formation of beta sheet is seen to be higher for the divalent salt systems. The monovalent salts induce large globular aggregated structures whereas the divalent salts result in smaller aggregated structures with tendency towards more regular structures like beta sheet formation. These simulations underscore the importance of valency of salts in biologically relevant aggregated structures.