MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids

Abstract

-((4-bromophenyl)ethyl)glycine)-and show their structural and thermodynamic properties to be in excellent accord with all-atom calculations but up to 25-fold more efficient and compatible with MARTINI force fields. This work establishes a new rigorously parameterized coarse-grained peptoid force field for the understanding and design of peptoid nanomaterials at length and time scales inaccessible to all-atom calculations.