The aggregates usually consist of amyloid fibrils. the fibril-forming events typically happen at the microsecond timescale. To reach this timescale is still prohibitive by atomistic molecular dynamics (MD) simulations, which can access tens of nanoseconds only.

To bridge this gap, MS-CG will be extended to develop a CG force field for proteins. In particular, a polyalanine pentadecamer will be initially examined, where the backbone (-NH-CH-CO-), the side chain (-CH3), and each water molecule is treated as a CG quasi-molecule. The coarse-grained (CG) force field is composed by two parts, i.e., the bonded and non-bonded interactions, the CG parameters of which are obtained from Boltzmann statistical analysis and force-matching, respectively.