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科研机构
大连理工大学 [3]
上海药物研究所 [3]
过程工程研究所 [1]
昆明动物研究所 [1]
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期刊论文 [8]
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Computer-aided blended extractant design and screening for co-extracting phenolic, polycyclic aromatic hydrocarbons and nitrogen heterocyclic compounds pollutants from coal chemical wastewater
期刊论文
JOURNAL OF CLEANER PRODUCTION, 2020, 卷号: 277, 页码: 13
作者:
Xu, Ran
;
Zhao, Yue-Hong
;
Han, Qing-Zhen
;
Ning, Peng-Ge
;
Cao, Hong-Bin
收藏
  |  
浏览/下载:68/0
  |  
提交时间:2021/03/29
Computer aided molecular design
Blended extractant
Co-extraction
Coal chemical wastewater
Design and screen
OptCAMD: An optimization-based framework and tool for molecular and mixture product design
期刊论文
COMPUTERS & CHEMICAL ENGINEERING, 2019, 卷号: 124, 页码: 285-301
作者:
Liu, Qilei
;
Zhang, Lei
;
Liu, Linlin
;
Du, Jian
;
Tula, Anjan Kumar
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/12/02
Computer-aided molecular-mixture design
Product design simulator
Mathematical programming
Group contribution methods
Chemical products
Computer-aided reaction solvent design based on transition state theory and COSMO-SAC
期刊论文
CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 202, 页码: 300-317
作者:
Liu, Qilei
;
Zhang, Lei
;
Liu, Linlin
;
Du, Jian
;
Meng, Qingwei
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/02
Computer-aided molecular design
Reaction solvent
COSMO-SAC
Solvation effect
Decomposition-based algorithm
A machine learning based computer-aided molecular design/screening methodology for fragrance molecules
期刊论文
COMPUTERS & CHEMICAL ENGINEERING, 2018, 卷号: 115, 页码: 295-308
作者:
Zhang, Lei
;
Mao, Haitao
;
Liu, Linlin
;
Du, Jian
;
Gani, Rafiqul
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/02
Computer-aided molecular design
Fragrance
Machine learning
Group contribution method
Product property
Building three-dimensional structures of HIV-1 coreceptor CCR5 and its interaction with antagonist TAK779 by comparative molecular modeling
期刊论文
ACTA PHARMACOLOGICA SINICA, 2000, 卷号: 21, 期号: 6, 页码: 521-528
作者:
Huang, XQ
;
Jiang, HL
;
Luo, XM
;
Chen, KX
;
Ji, RY
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/01/08
TAK 779
CCR5 receptor
molecular structure
HIV-1
computer aided design
Interaction between human interleukin-16 and CD4 receptor of HIV-1
期刊论文
ACTA PHARMACOLOGICA SINICA, 2000, 卷号: 21, 期号: 6, 页码: 547-553
作者:
Yang J
;
Liu CQ[*]
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2010/08/24
molecular structure
interleukin-16
CD4 antigens
computer-aided design
protein conformation
Analysis of electronic structures of physostigmine analogs
期刊论文
ACTA PHARMACOLOGICA SINICA, 1998, 卷号: 19, 期号: 4, 页码: 322-326
作者:
Hu, ZJ
;
Jiang, HL
;
Chen, JZ
;
Chen, KX
;
Ji, RY
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/01/08
cholinesterase inhibitors
physostigmine
molecular models
computer-aided design
Molecular modeling of voltage-gated potassium channel pore
期刊论文
ACTA PHARMACOLOGICA SINICA, 1997, 卷号: 18, 期号: 4, 页码: 323-+
作者:
Zhao, SR
;
Chen, KX
;
Wang, W
;
Gu, JD
;
Hu, ZJ
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/01/08
molecular models
potassium channels
protein conformation
ion transport
computer-aided design
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