Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering.

We present a systematic approach for the identification of statistically relevant conformational macrostates of organic molecules from molecular dynamics trajectories. The approach applies to molecules characterized by an arbitrary number of torsional degrees of freedom and enables the transferability of the macrostates definition across different environments. We formulate a dissimilarity measure between molecular configurations that incorporates information on the characteristic energetic cost associated with transitions along all relevant torsional degrees of freedom. Such metric is employed to perform unsupervised clustering of molecular configurations based on the Fast Search and Find of Density Peaks algorithm. We apply this method to investigate the equilibrium conformational ensemble of Sildenafil, a conformationally complex pharmaceutical compound, in different environments including the crystal bulk, the gas phase, and three different solvents (acetonitrile, 1-butanol, and toluene). We demonstrate that while Sildenafil can adopt more than 100 metastable conformational configurations, only 12 are significantly populated across all of the environments investigated. Despite the complexity of the conformational space, we find that the most abundant conformers in solution are the closest to the conformers found in the most common Sildenafil crystal phase.

Development of a Wireless Corrosion Detection System for Steel-Framed Structures Using Pulsed Eddy Currents.

Structural health monitoring (SHM) can be more efficient with the application of a wireless sensor network (WSN). However, the hardware that makes up this system should have sufficient performance to sample the data collected from the sensor in real-time situations. High-performance hardware can be used for this purpose, but is not suitable in this application because of its relatively high power consumption, high cost, large size, and so on. In this paper, an optimal remote monitoring system platform for SHM is proposed based on pulsed eddy current (PEC) that is utilized for measuring the corrosion of a steel-framed construction. A circuit to delay the PEC response based on the resistance-inductance-capacitance (RLC) combination was designed for data sampling to utilize the conventional hardware of WSN for SHM, and this approach was verified by simulations and experiments. Especially, the importance of configuring sensing modules and the WSN for remote monitoring were studied, and the PEC responses caused by the corrosion of a specimen made with steel were able to be sampled remotely using the proposed system. Therefore, we present a remote SHM system platform for diagnosing the corrosion condition of a building with a steel structure, and proving its viability with experiments.

Chitosan-Polypyrrole Fiber for Strain Sensor.

A chitosan/polypyrrole composited fiber as bio-compatible materials for artificial muscles is investigated. The chitosan/polypyrrole fiber (CPF) is fabricated by in-situ chemical polymerization of pyrrole monomer solution using FeCl3 as an oxidant. The electrical resistivity of the fiber is changed according to the strain variation applied to the both ends of the specimen. The sensor built by using the CPF has a higher gauge factor (4) compared to conventional metal strain gauges (~2) indicating a suitable material for delicate force control in sensing work.

An energy-efficient communication method based on the relationships between biological signals for ubiquitous health monitoring.

Wireless sensor networks have been studied in the area of intelligent transportation systems, disaster perception, environment monitoring, ubiquitous healthcare, home network, and so on. For the ubiquitous healthcare, the previous systems collect the sensed health related data at portable devices without regard to correlations of various biological signals to determine the health conditions. It is not the energy-efficient method to gather a lot of information into a specific node to decide the health condition. Since the biological signals are related with each other to estimate certain body condition, it is necessary to be collected selectively by their relationship for energy efficiency of the networked nodes. One of researches about low power consumption is the reduction of the amount of packet transmission. In this paper, a health monitoring system, which allows the transmission of the reduced number of packets by means of setting the routing path considered the relations of biological signals, is proposed.