Abstract: The invention provides a scientific computing process management system. The system includes a basic data presentation layer for storing and presenting business models, a case service module for providing addition, deletion, checking, and changing as well as task submission and data analysis triggering of a case contained in an interface, computing service modules released as a packaged based image and called through a task scheduling system, a resource statistic service module for providing computing resource consumptions statistics accurate to a task level, a persistent layer for persisting data, an audit module for performing audit work on universal data changes and performing backtracking when data is in an unexpected state, a real-time sync module for performing data synchronization in real time together with the task scheduling system, an async communication module for processing computing service communication and an async analysis module for performing analysis in a pushing process of a case.

Abstract: A method for automatically and efficiently fitting repulsive potentials through DFTB includes: optimizing a molecule containing an atomic pair, and performing spacing scan on the atomic pair according to an acting interval of repulsive potentials; performing high-accuracy energy calculation on a scanning result; performing difference calculation on obtained energy to obtain second-order derivatives of force and energy; saving a structure, the energy, the second-order derivatives of force and energy into a database; acquiring energy without a repulsive potential as well as the second-order derivatives of force and energy to obtain target values of the repulsive potentials; transforming the separated target values of the repulsive potentials into splines; splicing multiple splines on a mean position between equilibrium position points to obtain new train data; constructing a train set by means of necessary samples and choosable samples; and fitting the repulsive potentials through singular value decomposition.

Abstract: Forms B and C of (R)—N-(4-chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide are stable under the conditions of light, high temperature and high humidity.

Abstract: The invention belongs to the field of scientific computing, and particularly relates to a scientific computing process management system. The scientific computing process management system includes a basic data presentation layer, a case service module, computing service modules, a resource statistic service module, a persistent layer, an audit module, a real-time sync module, an async communication module and an async analysis module.

Abstract: A method for measuring the content of sterol and/or derivatives thereof by utilizing nuclear magnetic resonance technology. A nuclear magnetic resonance internal standard method is used, and a specific quantitative peak of sterol and/or derivatives thereof is selected, to accurately measure the (total) content of the sterol and/or derivatives thereof. The method can accurately measure the content of sterol and/or derivatives thereof in extracts of animals, plants and/or microorganisms, food, medicines or cosmetics.

Abstract: The present application relates to polymorphs of Compound A: or a stereoisomer thereof, and methods of preparation and use thereof.