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信息物理系统；软件工具箱；预实体化设计；系统表现特征；仓库；数据库图式；基因型系统表现特征；表型系统表现特征；实例系统表现特征；信息模式构造 1

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A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 152-167 doi: 10.1007/s11705-021-2060-z

摘要： Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

关键词： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction     solid-liquid phase equilibrium    

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Assembly of biosynthetic pathways in

Lidan Ye,Xiaomei Lv,Hongwei Yu

《化学科学与工程前沿（英文）》 2017年 第11卷 第1期   页码 126-132 doi: 10.1007/s11705-016-1597-8

摘要： A robust and versatile tool for multigene pathway assembly is a key to the biosynthesis of high-value chemicals. Here we report the rapid construction of biosynthetic pathways in using a marker recyclable integrative toolbox (pUMRI) developed in our research group, which has features of ready-to-use, convenient marker recycling, arbitrary element replacement, shuttle plasmid, auxotrophic marker independence, GAL regulation, and decentralized assembly. Functional isoprenoid biosynthesis pathways containing 4–11 genes with lengths ranging from ~10 to ~22 kb were assembled using this toolbox within 1–5 rounds of reiterative recombination. In combination with GAL-regulated metabolic engineering, high production of isoprenoids (e.g., 16.3 mg?g dcw carotenoids) was achieved. These results demonstrate the wide range of application and the efficiency of the pUMRI toolbox in multigene pathway construction of .

关键词： pathway assembly     toolbox     reiterative recombination     S. cerevisiae     biosynthesis    

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Inverse uncertainty characteristics of pollution source identification for river chemical spill incidents by stochastic analysis

Jiping Jiang, Feng Han, Yi Zheng, Nannan Wang, Yixing Yuan

《环境科学与工程前沿（英文）》 2018年 第12卷 第5期 doi: 10.1007/s11783-018-1081-4

摘要：

Uncertainty rules of pollution source inversion are revealed by stochastic analysis

A release load is most easily inversed and source locations own largest uncertainty

Instantaneous spill assumption has much less uncertainty than continuous spill

The estimated release locations and times negatively deviate from real values

The new findings improve monitoring network design and emergency response to spills

关键词： River chemical spills     Emergency response     Pollution source inversion     Inverse uncertainty analysis     Regional Sensitivity Analysis method (RSA)     Monte Carlo analysis toolbox (MCAT)    

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用于定义系统表现特征的基因型与表型仓库数据库的信息图式构造方法 Article

Shahab POURTALEBI,Imre HORVÁTH

《信息与电子工程前沿（英文）》 2016年 第17卷 第9期   页码 862-884 doi: 10.1631/FITEE.1600997

摘要： 概要：我们的长期目标是为复杂、异构系统（如信息物理系统）的预实体化设计建立一个软件工具箱。该工具箱的新颖性在于其利用了系统表现特征（system manifestation features, SMF）来进行跨学科的系统建模。实现该工具箱的难点在于其仓库的计算实现不依赖于功能设计和语言，和对于多种不断演变的SMF（基因型、表型及实例）工具的系统化的开发和管理。因此，我们提出了一种基于信息模式构造（information schema construct, ISC）的方法用以构造相关联的仓库数据库图式以及前述的SMF。ISC从逻辑上将SMF的数据内容整合为一组不同语义下的关系表。本文中我们给出了创建基因型和表型所必需的信息模式构造。这些信息模式构造提高了数据库的开发效率，并使数据之间的联系透明化。下一步研究中我们将重点关注基于SMF实例的系统建模方法的实施细节。

关键词： 信息物理系统；软件工具箱；预实体化设计；系统表现特征；仓库；数据库图式；基因型系统表现特征；表型系统表现特征；实例系统表现特征；信息模式构造    

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标题 作者 时间 类型 操作

A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

期刊论文

Assembly of biosynthetic pathways in

Lidan Ye,Xiaomei Lv,Hongwei Yu

期刊论文

Inverse uncertainty characteristics of pollution source identification for river chemical spill incidents by stochastic analysis

Jiping Jiang, Feng Han, Yi Zheng, Nannan Wang, Yixing Yuan

期刊论文

用于定义系统表现特征的基因型与表型仓库数据库的信息图式构造方法

Shahab POURTALEBI,Imre HORVÁTH

期刊论文