Simulations analyzed in: Jephthah, Stéphanie, et al. ‘Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity’. Journal of Chemical Theory and Computation, vol
These files contain the necessary bash and AWK scripts to execute and analyze progdynONIOM molecular dynamics trajectories, helpful documentation for use of this program, as well as geometric and ener
We study the initial steps of the interaction of water molecules with two unsolvated peptides: Ac-Ala5-LysH+ and Ac-Ala8-LysH+. Each peptide has two primary candidate sites for water adsorption near t