Modular design is an effective approach to shorten lead-time and reduce cost for development of complex products and systems (CoPS). Because the physical details of the product are not available at the conceptual design stage, considerations in the downstream product development phases such as manufacturing and assembly cannot be used for partition of modules at the conceptual design stage. Since design solution at the conceptual design stage can be modeled by functions and relationships among these functions such as function flows including information flows, material flows, and energy flows, a novel approach is introduced in this research for function module partition of CoPS through community detection using weighted and directed complex networks (WDCN). First, the function structure is obtained and mapped into a weighted and directed complex network. Based on the similarity between behaviors of communities in WDCN and behaviors of modules in CoPS, a LinkRank-based community detection approach is employed for function module partition through optimization with simulated annealing. The function module partition for the power mechanism in a large tonnage crawler crane is conducted as a case study to demonstrate the effectiveness of the developed approach.

In the recent cancer treatment, B-Raf kinase is one of key targets. Nowadays, a group of imidazopyridines as B-Raf kinase inhibitors have been reported. In order to investigate the interaction between this group of inhibitors and B-Raf kinase, molecular docking, molecular dynamic (MD) simulation and binding free energy (ΔG_bind) calculation were performed in this work. Molecular docking was carried out to identify the key residues in the binding site, and MD simulations were performed to determine the detail binding mode. The results obtained from MD simulation reveal that the binding site is stable during the MD simulations, and some hydrogen bonds (H-bonds) in MD simulations are different from H-bonds in the docking mode. Based on the obtained MD trajectories, ΔG_bind was computed by using Molecular Mechanics Generalized Born Surface Area (MM-GBSA), and the obtained energies are consistent with the activities. An energetic analysis reveals that both electrostatic and van der Waals contributions are important to ΔG_bind, and the unfavorable polar solvation contribution results in the instability of the inhibitor with the lowest activity. These results are expected to understand the binding between B-Raf and imidazopyridines and provide some useful information to design potential B-Raf inhibitors.