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CNKI期刊论文0611(3)
在“
SpringerLink电子期刊
”中,
命中:
2,840
条,耗时:小于0.01 秒
在所有数据库中总计命中:
4,602
条
1.
Conformations
and properties of
O
-Alkyl-
S
-(2-
N
,
N
-dialkylamino)-ethylmethylthiophosphonates
作者:
O. G. Strukov
;
V. B. Kondrat’ev
;
Z. V. Vlasova…
关键词:
quantum chemistry
;
conformations
;
complexes
;
electron affinity
刊名:Russian Journal of Physical Chemistry A
出版年:2017
2.
Classifying kinase
conformations
using a machine learning approach
作者:
Daniel Ian McSkimming
;
Khaled Rasheed
;
Natarajan Kannan
关键词:
Kinase conformation
;
Machine learning
;
Classifier
;
Activation segment
刊名:BMC Bioinformatics
出版年:2017
3.
DFT study of water adsorption on lignite molecule surface
作者:
Zhengyang Gao
;
Yi Ding
;
Weijie Yang
;
Wentao Han
关键词:
Electrostatic potential
;
Energy decomposition analysis
;
Lignite
;
Reduced density gradient
;
Water adsorption
刊名:Journal of Molecular Modeling
出版年:2017
4.
A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites
作者:
S. Güryel
;
M. Alonso
;
B. Hajgató
;
Y. Dauphin
;
G. Van Lier…
关键词:
Non covalent interactions
;
Polymer graphene nanocomposites
;
NCI analysis
;
Functionalized polymer building blocks
刊名:Journal of Molecular Modeling
出版年:2017
5.
Predicting bioactive
conformations
and binding modes of macrocycles
作者:
Andrew Anighoro
;
Antonio de la Vega de León…
关键词:
Macrocycles
;
Conformational analysis
;
Docking
;
Scoring
;
Bioactive
conformations
;
Three
;
dimensional binding modes
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
6.
Application of isothermal titration calorimetry in evaluation of protein–nanoparticle interactions
作者:
Enisa Omanovic-Miklicanin
;
Iain Manfield…
关键词:
Isothermal titration calorimetry
;
Nanoparticles
;
Proteins
;
Interactions
;
Gold nanoparticles
;
Protein–nanoparticle interaction
刊名:Journal of Thermal Analysis and Calorimetry
出版年:2017
7.
Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis
作者:
Jessica P. Morgan
;
Holly M. Weaver-Guevara
;
Ryan W. Fitzgerald…
关键词:
Silatrane
;
Lactam
;
Amide
;
Resonance energy
刊名:Structural Chemistry
出版年:2017
8.
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
作者:
Juyong Lee
;
Florentina Tofoleanu…
关键词:
Absolute binding free energy calculation
;
Hamiltonian replica exchange
;
Thermodynamic integration
;
Bennett’s acceptance ratio
;
Double decoupling scheme
;
Host
;
guest complexes
;
Constant
;
pH simulation
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
9.
Natural structural diversity within a conserved cyclic peptide scaffold
作者:
Alysha G. Elliott
;
Bastian Franke
;
David A. Armstrong
;
David J. Craik…
关键词:
Sunflower trypsin inhibitor
;
1 (SFTI
;
1)
;
PawS derived peptide (PDP)
;
Cyclic peptide
;
Solution NMR spectroscopy
;
Peptide structure
刊名:Amino Acids
出版年:2017
10.
The crystal structure of the AgamOBP1•Icaridin complex reveals alternative binding modes and stereo-selective repellent recognition
作者:
Christina E. Drakou
;
Katerina E. Tsitsanou…
关键词:
Anopheles gambiae
;
Odorant binding protein
;
Repellents
;
Icaridin
;
DEET
;
Stereoselectivity
刊名:Cellular and Molecular Life Sciences
出版年:2017
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