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科研机构
山东大学 [39]
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期刊论文 [39]
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2019 [1]
2016 [4]
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内容类型:期刊论文
专题:山东大学
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Resistance mechanism of the oncogenic beta 3-alpha C deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculations
期刊论文
CHEMICAL BIOLOGY & DRUG DESIGN, 2019, 卷号: 93, 期号: 2, 页码: 177-187
作者:
Niu, Yuzhen
;
Zhang, Yan
;
Yao, Xiaojun
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/11
binding free energy calculation
BRAF inhibitors
drug resistance
molecular dynamics simulation
residue interaction network analysis
Theoretical investigation of the hydrogen bond interactions of methanol and dimethylamine with hydrazone and its derivatives
期刊论文
STRUCTURAL CHEMISTRY, 2016, 卷号: 27, 期号: 4, 页码: 1241-1253
作者:
Zhao, Hailiang
;
Tang, Shanshan
;
Li, Siyang
;
Ding, Lei
;
Du, Lin
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/16
Density functional theory (DFT)
Hydrogen bond
Hydrazone
Binding
energy
Hydrogen bonding in the carboxylic acid-aldehyde complexes
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1078, 页码: 123-128
作者:
Zhang, Qun
;
Du, Lin
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/16
Hydrogen bonding
Carboxylic acid-aldehyde complexes
Binding energy
Oxygenated organic compounds
Cluster formation
Interplay between binding affinity and kinetics in protein-protein interactions
期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2016, 卷号: 84, 期号: 7, 页码: 920-933
作者:
Cao, Huaiqing
;
Huang, Yongqi
;
Liu, Zhirong
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  |  
浏览/下载:3/0
  |  
提交时间:2019/12/16
intrinsically disordered proteins
protein-protein interaction
binding
affinity
coarse-grained model
linear free-energy relationship
S100A1 transgenic treatment of acute heart failure causes proteomic changes in rats
期刊论文
MOLECULAR MEDICINE REPORTS, 2016, 卷号: 14, 期号: 2, 页码: 1538-1552
作者:
Guo, Yichen
;
Cui, Lianqun
;
Jiang, Shiliang
;
Wang, Dongmei
;
Jiang, Shu
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/16
LTQ OrbiTrap
S100A1 transgenic treatment
calcium
energy metabolism
calcium-binding proteins
Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones
期刊论文
Nano letters, 2015, 卷号: 15, 期号: 9, 页码: 6182-6186
作者:
Wang, Zhenhai
;
Zhou, Xiang-Feng
;
Zhang, Xiaoming
;
Zhu, Qiang
;
Dong, Huafeng
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/17
Two-dimensional carbon allotrope
distorted Dirac cones
evolutionary algorithm
density functional theory
tight binding
energy band inversion
Theoretical investigation of quasiparticle band structures and optical spectra of large-diameter semiconducting single-walled carbon nanotubes
期刊论文
8th Annual IEEE International Conference on Nano/Micro Engineered and Molecular Systems, IEEE NEMS 2013, 2013, 页码: 64-67
作者:
Xia, Y.Y.
;
Mu, J.L.
;
Leng, X.
;
Ma, Y.C.
;
Zhao, M.W.
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/23
energy gap
exciton binding energy
SWCNTs
P-binder: A system for the protein-protein binding sites identification
期刊论文
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 2012, 卷号: 7292 LNBI, 页码: 127-138
作者:
Guo, Fei
;
Li, Shuai Cheng
;
Wang, Lusheng
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/23
binding site prediction
free energy function
Protein-protein interaction
secondary structure
side-chain conformation
Adsorption of formaldehyde on the Fe site of clean and M~(2+) (Ca~(2+), Sr~(2+) and Ba~(2+)) doped LaFeO_3 (010) surface
期刊论文
Applied Surface Science: A Journal Devoted to the Properties of Interfaces in Relation to the Synthesis and Behaviour of Materials, 2011, 卷号: 257, 期号: 20, 页码: 8692-8695
作者:
Lihui Sun
;
Jifan Hu
;
Feng Gao
;
Hongwei Qin
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/23
density functional theory (DFT)
M~(2+) doping
binding energy
charge transfer
Theoretical study on the interaction of sulfur- and aminopyridine- containing chelating resins with Hg(II) and Pb(II)
期刊论文
International Journal of Quantum Chemistry, 2011, 卷号: 111, 期号: 5, 页码: 991-1001
作者:
Niu, Y.
;
Feng, S.
;
Qu, R.
;
Ding, Y.
;
Wang, D.
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/26
binding energy
chelating resin
DFT
interaction
NBO
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