The gas phase simulations were performed in MS by considering a large simulation box without periodic boundary conditions. Due to the non-periodic boundaries, long-range interactions were considered by employing a high cutoff radius of approximately 5 nm for the Coulombic interactions. The cut-off radius for LJ interactions was set at 1 nm. Uncorrected (OPLS-AA) and corrected (OPLS-AA/corr.) force field parameters are provided in the Elec-tronic Supporting Information (ESI). Energy minimization was carried out using a conjugate gradient algorithm. Relative energy and force of 10 -4 and 10 -4 kcal/mol/ Å, respectively, were used for the convergence criteria.