Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP method.
Hui LiDi WangXin ZhaoLi-Nan LuCui LiuLi-Dong GongDong-Xia ZhaoZhong-Zhi YangPublished in: J. Comput. Chem. (2019)
Keyphrases
- significant improvement
- pairwise
- simulation study
- mathematical model
- evolutionary algorithm
- prior knowledge
- synthetic data
- clustering method
- data sets
- high accuracy
- reconstruction method
- convergence rate
- detection method
- mutual information
- experimental evaluation
- cost function
- similarity measure
- classification accuracy
- segmentation method
- preprocessing
- high precision
- computational complexity
- multiscale
- selection strategy
- evolution strategy