中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
机构
上海药物研究所 [11]
力学研究所 [2]
理论物理研究所 [2]
数学与系统科学研究院 [2]
大连化学物理研究所 [2]
长春应用化学研究所 [2]
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期刊论文 [25]
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A spectroscopic approach to identifying the out-of-plane conformations of Ni(II) meso-tetraphenylporphyrin in solution
期刊论文
OAI收割
JOURNAL OF MOLECULAR STRUCTURE, 2022, 卷号: 1269
作者:
Wang, Shenhao
;
Huang, Qing
  |  
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2022/12/23
NiTPP
Out-of-plane deformations
DFT
Molecular dynamics
Raman spectroscopy
1 H-NMR
An optimization algorithm for conformer generation based on the bond contribution ranking
期刊论文
OAI收割
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2022, 卷号: 100, 页码: 107751
作者:
Zhang, Ziheng
;
Zhang, Kai
;
Liu, Zhihui
;
Zhao, Jialei
;
Wang, Jing
  |  
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2024/03/21
Conformer generation
Bond contribution rank
Systematic sampling
Torsion angle
A theoretical investigation on the structures of (NH3)center dot(H2SO4)center dot(H2O)(0-14) clusters
期刊论文
OAI收割
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 卷号: 119, 期号: 7, 页码: 21
作者:
Xu, Zhen-Zhen
;
Fan, Hong-Jun
  |  
收藏
  |  
浏览/下载:39/0
  |  
提交时间:2019/06/20
binding enthalpy
conformational search
hydrogen bond
proton transfer
ternary cluster
A theoretical investigation on the structures of (nh3)center dot(h2so4)center dot(h2o)(0-14) clusters
期刊论文
iSwitch采集
International journal of quantum chemistry, 2019, 卷号: 119, 期号: 7, 页码: 21
作者:
Xu, Zhen-Zhen
;
Fan, Hong-Jun
收藏
  |  
浏览/下载:73/0
  |  
提交时间:2019/05/08
Binding enthalpy
Conformational search
Hydrogen bond
Proton transfer
Ternary cluster
RRCRank: a fusion method using rank strategy for residue-residue contact prediction
期刊论文
OAI收割
BMC Bioinformatics, 2017, 卷号: 18, 期号: 1
作者:
Jing,Xiaoyang
;
Dong,Qiwen
;
Lu,Ruqian
  |  
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2018/07/30
Protein residue-residue contact prediction
Learning-to-rank
Fusion method
PolyQ 2.0: an improved version of PolyQ, a database of human polyglutamine proteins
期刊论文
OAI收割
DATABASE-THE JOURNAL OF BIOLOGICAL DATABASES AND CURATION, 2016
作者:
Li, Chen
;
Nagel, Jeremy
;
Androulakis, Steve
;
Song, Jiangning
;
Buckle, Ashley M.
收藏
  |  
浏览/下载:87/0
  |  
提交时间:2017/03/13
Towards theory driven structure elucidation of complex natural products: mandelalides and coibamide A
期刊论文
OAI收割
ORGANIC & BIOMOLECULAR CHEMISTRY, 2016
作者:
Snyder, Kevin M.
;
Sikorska, Justyna
;
Ye, Tao
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2017/01/16
The complex structures of ALKBH2 mutants cross-linked to dsDNA reveal the conformational swing of beta-hairpin
期刊论文
OAI收割
SCIENCE CHINA-CHEMISTRY, 2014, 卷号: 57, 期号: 2, 页码: 307-313
作者:
Chen BaoEn
;
Gan JianHua
;
Yang CaiGuang
  |  
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2019/01/08
DNA repair
ALKBH2
chemical cross-linking
beta-hairpin motif
damage detection
The complex structures of ALKBH2 mutants cross-linked to dsDNA reveal the conformational swing of β-hairpin
期刊论文
OAI收割
Science China. Chemistry, 2014, 卷号: 57, 期号: 2, 页码: 307
作者:
Chen Baoen
;
Gan Jianhua
;
Yang Caiguang
  |  
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2020/12/24
DNA repair
ALKBH2
chemical cross-linking
β-hairpin motif
damage detection
Microsecond molecular dynamics simulation of A beta(42) and identification of a novel dual inhibitor of A beta(42) aggregation and BACE1 activity
期刊论文
OAI收割
ACTA PHARMACOLOGICA SINICA, 2013, 卷号: 34, 期号: 9, 页码: 1243-1250
作者:
Wang, Yuan-yuan
;
Li, Li
;
Chen, Tian-tian
;
Chen, Wu-yan
;
Xu, Ye-chun
  |  
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2019/01/08
amyloid beta-peptide (A beta)
beta-secretase
Alzheimer's disease (AD)
dual inhibitor
structure-based virtual screening
molecular dynamics (MD) simulation