MARTINI-based Coarse-grained Model for Poly(alpha-peptoid)s.
作者： Peiyuan Gao , Alex Tartakovsky
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摘要: In this paper, we present a new coarse-grained (CG) model for poly (alpha-peptoid)s that is compatible with the MARTINI CG FF. proposed model, (alpha-peptoid) composed by backbone (here select polysarcosine as backbone) and side chain beads. The of (polysarcosine) in solvent first developed then extended to different groups can be obtained from We demonstrate our has good transferability. For example, potentials transferred predict hydration free energy other peptoids. Also, polypeptoid accurately predicts radius gyration over wide range lengths solvation relatively short peptoid molecules solvents. use study sequenced diblock binary mixtures compare results experimentally observed coil-globule transition.
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