We report a new multi-GPU capable ab initio Hartree–Fock/density functional theory implementation integrated into the open source QUantum Interaction Computational Kernel (QUICK) program. Details on load balancing algorithms for electron repulsion integrals and exchange correlation quadrature across multiple GPUs are described. Benchmarking studies carried out up to four GPU nodes, each contain...

Fluoroquinolones are extensively used in the treatment of systemic bacterial infections in poultry, including systemic Escherichia coli bacillosis, which is a common disease in turkey flocks. Marbofloxacin has been licensed for use in various mammalian species, but not as yet for turkeys, although its kinetic properties distinguish it from other fluoroquinolones. For example, the longer half-li...

The soil is a vital and valuable public resource that forms the foundation of country's prosperity supports its productivity. Its importance primarily derives from essential role in agriculture, which key factor nation's economic growth stability. In order to assess effectiveness corn as protective crop increasing resistance erosion, field experiment was conducted involving four treatment optio...

Undoubtedly hydrocyclones play a critical role in powder technology, which can considerably affect the plants' process efficiency. However, were rarely modeled on an industrial scale, where model be used to train operators and minimize potential scale-up errors lab costs. The novel approach for filling such gap would using conscious “CL” as new concept that builds based dataset explainable arti...

Abstract We present a sequence-to-sequence machine learning model for predicting the IUPAC name of chemical from its standard International Chemical Identifier (InChI). The uses two stacks transformers in an encoder-decoder architecture, setup similar to neural networks used state-of-the-art translation. Unlike translation, which usually tokenizes input and output into words or sub-words, our p...

The chaperonin GroEL-GroES, a machine that helps proteins to fold, cycles through a number of allosteric states, the T state, with high affinity for substrate proteins, the ATP-bound R state, and the R" (GroEL-ADP-GroES) complex. Here, we use a self-organized polymer model for the GroEL allosteric states and a general structure-based technique to simulate the dynamics of allosteric transitions ...