Korea Institute of Science and Technology Information

About: Korea Institute of Science and Technology Information is a facility organization based out in Daejeon, South Korea. It is known for research contribution in the topics: Gravitational wave & LIGO. The organization has 1152 authors who have published 2319 publications receiving 93849 citations. The organization is also known as: Korea Institute of Science and Technology Information & KISTI.

Discovery of novel inhibitors for human intestinal maltase: virtual screening in a WISDOM environment and in vitro evaluation

Abstract: Human intestinal maltase (HMA) is an α-glucosidase that hydrolyses α-1,4-linkages from the non-reducing end of malto-oligosaccharides. HMA is an important target to discover of new drugs for the treatment of type 2 diabetes. In this study, 308,307 compounds were virtually screened with HMA using Autodock 3.0.5 in a WISDOM production environment to discover novel inhibitors. The 42 top-scoring free binding energy compounds, representing 17 groups containing potential hydrogen bonding with key residues in the active site pocket of HMA, were tested in vitro for their inhibitory activities against recombinant HMA expressed from Pichia pastoris. Compounds 17 and 18 were competitive inhibitors exclusively for HMA without any in vitro inhibition for human pancreatic α-amylase. The Ki values were 20 μM for both compound 17 and 18.

On the role of message broker middleware for many-task computing on a big-data platform

Abstract: We have designed and implemented a new data processing framework called “Many-task computing On HAdoop” (MOHA) which aims to effectively support fine-grained many-task applications that can show another type of data-intensive workloads in the YARN-based Hadoop 2.0 platform. MOHA is developed as one of Hadoop YARN applications so that it can transparently co-host existing many-task computing (MTC) applications with other data processing workflows such as MapReduce in a single Hadoop cluster. In this paper, we investigate main characteristics of two well-known open-source message broker middleware systems (Apache ActiveMQ and Kafka) and their implications on a many-task management scheme in our MOHA framework. Through our extensive experiments with a real MTC application, we demonstrate and discuss trade-offs between parallelism and load balancing of data access patterns in message broker middleware systems for Many-Task Computing on Hadoop.

Transfer Learning from Simulation to Experimental Data: NMR Chemical Shift Predictions.

Abstract: An accurate prediction of chemical shifts (δ) to elucidate molecular structures has been a challenging problem. Recently, noble machine learning architectures achieve accurate prediction performanc...

Simulation of the 1953 storm surge in the North Sea

Abstract: The 1953 North Sea floods, the Big Flood, was one of the worst natural disasters in Europe in modern times and is probably one of the most studied severe coastal floods. Several factors led to the devastating storm surge along the southern North Sea coast in combination of strong and sustained northerly winds, invert barometric effect, high spring tide, and an accumulation of the large surge in the Strait of Dover. However, the storm waves and their roles during the 1953 North Sea storm surge are not well investigated. Therefore, the effect of wave setup due to breaking waves in the storm surge processes is investigated through numerical experiments. A coupled process-based tide-wave-surge model was used to investigate and simulate the storm surge in the North Sea during January 31–February 1, 1953 and validated by comparing with historical water level records at tide gauges and wave observations at light vessels in the North Sea. Meteorological forcing inputs for the period, January 27–February 3, 1953 are reproduced from ERA-20C reanalysis data with a constant correction factor for winds. From the simulation results, it is found that, in addition to the high water due to wind setup, wave setup due to breaking waves nearshore play a role of approximately 10% of the storm surge peaks with approximately 0.2 m. The resulting modeling system can be used extensively for the preparedness of the storm surge and wave of extreme condition, and usual barotropic forecast.

Feasibility, accuracy, and performance of contact block reduction method for multi-band simulations of ballistic quantum transport

Abstract: Numerical utilities of the contact block reduction (CBR) method in evaluating the retarded Green’s function are discussed for 3D multi-band open systems that are represented by the atomic tight-binding (TB) and continuum k·p (KP) band model. It is shown that the methodology to approximate solutions of open systems, which has been already reported for the single-band effective mass model, cannot be directly used for atomic TB systems, since the use of a set of zinc blende crystal grids makes the inter-coupling matrix non-invertible. We derive and test an alternative with which the CBR method can be still practical in solving TB systems. This multi-band CBR method is validated by a proof of principles on small systems and also shown to work excellent with the KP approach. Further detailed analysis on the accuracy, speed, and scalability on high performance computing clusters is performed with respect to the reference results obtained by the state-of-the-art recursive Green’s function and wavefunction algori...