Shenzhen Jingtai Technology Co., Ltd.

Shenzhen Rentai Pharmatech Ltd

Peiyu Zhang

Jian Ma

Shuhao Wen

Lipeng Lai

Xuekun Shi

Yang Liu

Guangxu Sun

Mingjun Yang

Yan Wang

Jiajun Huang

Guobin Ren

Dongxu Yi

Qun Zeng

Yongpan Chen

Fenglei Cao

Bai Xue

Yanqi Zhang

Shigang Ruan

Yingdi Jin

The disclosure provides an efficient Monte Carlo molecular simulation method for calculating the liquid phase interfacial tension between benzene and water by improving Ewald sum, including the following steps: Step A: Initialize the simulation: two simulation boxes were prepared, both with the size (30×30×45 Å)-(35×35×55 Å), and 1200-2000 water molecules and 230-380 benzene molecules were respectively put on the grid point of the two boxes; Step B: Select the force field used for simulation; Step C: Perform Monte Carlo simulations on the two boxes separately under the canonical ensemble; Step D: Join the water box and the benzene box along the z direction to form a large box of (30×30×90 Å)-(35×35×110 Å), and run 50000-80000 Monte Carlo cycles to make the system reach equilibrium; Step E: After the system reaches equilibrium, the data was collected during the production period.

Monte Carlo molecular simulation method for efficient calculation of the interfacial tension of water/benzene liquid phase by improving Ewald sum

The invention belongs to the technical field of drug crystal analysis, and particularly relates to a drug crystal structure landscape analysis system and a landscape analysis method thereof. The drug crystal structure landscape analysis system calls a cloud computing interface to calculate the energy of input crystals through an algorithm deployed in the cloud in advance, and an energy-density space group landscape array diagram of the crystals is generated according to the computation results returned; and analysis is selectively carried out as needed, result reports arc analyzed and summarized as a final report, and the final report is converted into a text document. The drug crystal structure landscape analysis system and the landscape analysis method thereof satisfy the drug crystal structure analysis requirements in the new technology background, and can analyze a large quantity of crystals which are formed by a certain drug molecule and have different structures.

Drug crystal structure landscape analysis system and landscape analysis method thereof

The invention relates to an automatic conformation analysis method for quasi-drug organic molecules. The method includes: extracting a group of fragments from an input molecule, wherein there are primarily three types of fragments: a flexible bond fragment, a ring isomerism fragment and a conformation isomerism fragment; carrying out knowledge-based conformation recommendation; carrying out conformation recommendation based on force field scanning; verifying, by QM, the generated conformations, wherein if the verification succeeds, it indicates that the recommended conformations are valid; or otherwise, the force field is corrected; collecting conformation lists of the fragments; and combining and optimizing conformation parameters of the fragments through a genetic algorithm, and finding out a set of optimal conformations. The invention integrates the advantages of a knowledge-based method and the advantages of a computation method, so that accurate conformation recommendations can be acquired.

Automatic conformation analysis method for quasi-drug organic molecules

The invention belongs to the technical field force fields and particularly provides an atom type definition system and an atom type matching method. The atom type definition system includes an atom type visual UI interface, an atom type matching module, an atom type data management module and an atom type format transformation module. The atom type data management module includes an atom type definition data package. The system and method can describe various complicated atomic chemical environments, the description capability is improved, and the computation of a force field can be more accurate. According to the invention, convenient operation on an atom type can be realized, and addition, deletion, modification, inquiry as well as statistics of multiple dimensions are very visual and convenient.

Atom type definition system and atom type matching method thereof

Forms B and C of (R)&#x2014;N-(4-chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide are stable under the conditions of light, high temperature and high humidity.

Forms of (R)-N-(4-chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4- yl)cyclohexyl)propanamide

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.

Method for automatically and efficiently fitting repulsive potentials through DFTB

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.

Scientific computing process management system

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Guangdong, China

Peiyu Zhang