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In this paper, we present a new coarse-grained (CG) model for poly(alpha-peptoid)s that is compatible with the MARTINI CG FF. In the proposedmodel, CG poly (alpha-peptoid) is composed by a CG backbone (here we selectpolysarcosine as the backbone) and side chain beads. The CG model of thebackbone (polysarcosine) in a solvent is first developed and then extended topoly (alpha-peptoid)s with different side groups that can be obtained fromMARTINI FF. We demonstrate that our CG model has good transferability. Forexample, the CG potentials for polysarcosine can be transferred to predicthydration free energy of other peptoids. Also, the CG polypeptoid modelaccurately predicts the radius of gyration over a wide range of chain lengthsand the solvation free energy for relatively short peptoid molecules in goodsolvents. We use the CG model to study sequenced diblock polypeptoid in binarysolvent mixtures and compare the results with the experimentally observedcoil-globule transition.

MARTINI-based Coarse-grained Model for Poly(alpha-peptoid)s