One of the problems connected with a real-time protein-ligand docking simulation is the need to store series of precomputed electrostatic force fields of a molecule changing in time. A single frame of the force field is a 3D array of floating point vectors and it constitutes approximately 180 MB of data. Therefore requirements on storage grow rapidly if several hundreds of such frames need to b...

Visualizing flows between origins and destinations can be straightforward when dealing with small numbers of journeys or simple geographies. Representing flows as lines embedded in geographic space has commonly been used to map transport flows, especially when geographic patterns are important as they are when characterising cities or managing transportation. However, for larger numbers of flow...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

An innovative approach to automatic spacecraft docking using a computer vision-based control system is introduced. Precision control of the relative spacecraft velocity is required to achieve "soft" docking with a docking platform on a space station or on another spacecraft. We propose use of a computer vision system as a position and orientation sensor for obtaining feedback information used b...

We consider an Arctic drilling platform, which must withstand seasonal ice floes and be protected against extreme ice features. Adequate ice floe thickness estimates are not discernible from satellite images, so autonomous underwater vehicles (AUVs) equipped with sonar scan the thickness of the floes. We approximate this system by an M/G/k+G queue and develop a high fidelity simulation model. W...

Background and objectivesCoronavirus disease 2019 (COVID-19), a global pandemic caused by SARS-CoV2 infection, has existed for nearly three years. However, there are currently only few therapeutic drugs available. The objective of this study attempted to explore the potential actions Shuanghuanglian, traditional Chinese medicine, using molecular docking simulation technology.

htlv-1 and hiv-1 are two major causes for severe t-cell leukemia disease and acquired immune deficiency syndrome (aids). htlv-1 protease, a member of aspartic acid protease family, plays important roles in maturation during virus replication cycle. the impairment of these proteases results in uninfectious htlv-1virions.similar to hiv-1protease deliberate mutations that confer drug resistance on...

Bike sharing systems consist of a fleet of bikes placed in a network of docking stations. These bikes can then be rented and returned to any of the docking stations after usage. Predicting unrealized bike demand at locations currently without bike stations is important for effectively designing and expanding bike sharing systems. We predict pairwise bike demand for New York City’s Citi Bike sys...