Recently, much attention has been directed to calculational prediction for binding free energy and structural analysis for biomolecule complex in solvate state. We investigated Influenza Hemagglutinin (wild type HA), mutated HA and its neutralize antibody Fab fragment complex in explicit solvent water molecules by molecular dynamics simulation(MD). B‐factor and binding free energy of loop structures in the complex structure are calculated. The calculation result supports the experimental result in a qualitative tendency. MD calculation also shows that hydrogen bond distance differs between wild type HA and mutated HA, which contributes to the difference of binding free energy and structural stability. These result suggests that pattern of making hydrogen bonds in crystal structure are almost kept even in solvate state.

Gallium nitride (GaN) is a wide-band gap (Eg=3.4eV) semiconductor. Rare-earth (RE) in GaN have attracted interest due to their potential applications. Electronic structure calculations were performed for substitutional rare-earth (Pr, Er, Eu, Nd, and Dy) in wurtzite supercell GaN using density functional theory calculations within the GGA approach. Our calculations show that RE doped in GaN exhibit an indirect band gap and introduces an impurity level. We found the equilibrium bond lengths of RE-N are vary between 2.13 to 2.253 Å in good agreement with structural data available for Eu and Er. We confirm that the present supercell model well describes the state of RE in GaN. Its predicts the band gap narrowing that expected to improve the optical performance of GaN.

A stock market represents a large number of interacting elements, leading to complex hidden interactions. It is very challenging to find a useful method to detect the detailed dynamical complex networks involved in the interactions. For this reason, we propose two hybrid methods called RMT-CN-LPAm+ and RMT-BDM-SA (RMT, random matrix theory; CN, complex network; LPAm+, advanced label propagation algorithm; BDM, block diagonal matrix; SA, simulated annealing). In this study, we investigated group mapping in the S&P 500 stock market using these two hybrid methods. Our results showed the good performance of the proposed methods, with both the methods demonstrating their own benefits and strong points. For example, RMT-CN-LPAm+ successfully identified six groups comprising 485 involved nodes and 17 isolated nodes, with a maximum modularity of 0.62 (identified more groups and displayed more maximum modularity). Meanwhile, RMT-BDM-SA provided useful detailed information through the decomposition of matrix C into Cm (market-wide), Cg (group), and Cr (noise). Both hybrid methods successfully performed very detailed community detection of dynamic complex networks in the stock market.

Molybdenum disulfide (MoS₂) has some unique properties such as symmetry properties in honeycomb structure. In this work, we investigate the electronic properties of different number of layer by using first-principles calculation based on density functional theory (DFT) with calculation using PHASE/0. The Generalized Gradient Approximation (GGA) and ultrasoft pseudopotential method were used. In this study, we compare between monolayer and multilayer of MoS₂, and we investigate the effects of layer number on their electronic properties such as showing direct and indirect bandgap. The properties is important for applications in material devices and energy saving applications.