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CNKI期刊论文0611(15)
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知网期刊论文(3527)
在“
Elsevier电子期刊
”中,
命中:
5,014
条,耗时:0.0619686 秒
在所有数据库中总计命中:
6,712
条
1.
Molecular
docking
and
molecular
dynamics simulation analyses of urea with ammoniated and ammoxidized lignin
作者:
Wenzhuo Li
;
wzli@njfu.com.cn
;
Song Zhang
;
Yingying Zhao
;
Shuaiyu Huang
;
Jiangshan Zhao
关键词:
Ammoniated lignin
;
Ammoxidized lignin
;
Molecular
dynamics simulations
;
Molecular
docking
;
Urea
刊名:Journal of
Molecular
Graphics and Modelling
出版年:2017
2.
Vibrational spectroscopic investigations,
molecular
dynamic simulations and
molecular
docking
studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide
作者:
Renjith Raveendran Pillai
a
;
Vidya V. Menon
b
;
c
;
Y. Shyma Mary
d
;
Stevan Armaković
e
;
Sanja J. Armaković
f
;
C. Yohannan Panicker
a
;
d
;
cyphyp@rediffmail.com
关键词:
DFT
;
Pyrazine
;
Molecular
dynamics
;
FT-IR
;
FT-Raman
;
Docking
刊名:Journal of
Molecular
Structure
出版年:2017
3.
Combined experimental and theoretical studies on the
molecular
structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and
molecular
docking
作者:
N. Issaoui
a
;
issaoui_noureddine@yahoo.fr
;
H. Ghalla
a
;
F. Bardak
b
;
M. Karabacak
c
;
N. Aouled Dlala
a
;
H.T. Flakus
d
;
B. Oujia
a
;
e
关键词:
H-bond
;
Vibrational analysis
;
AIM
;
NBO
;
Molecular
docking
刊名:Journal of
Molecular
Structure
出版年:2017
4.
Design new P-glycoprotein modulators based on
molecular
docking
and CoMFA study of α, β-unsaturated carbonyl-based compounds and oxime analogs as anticancer agents
作者:
Bakhtyar Sepehri
;
Raouf Ghavami
;
r.ghavami@uok.ac.ir
;
rghavami2000@yahoo.com
关键词:
Molecular
docking
;
α
;
β-unsaturated carbonyl-based compounds
;
Oxime analogs
;
Cancer multidrug resistance
;
P-glycoprotein
刊名:Journal of
Molecular
Structure
出版年:2017
5.
Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and
molecular
docking
studies of oxoaporphine alkaloid liriodenine
作者:
Renyer A. Costa
a
;
renyer.costa@gmail.com
;
Priscilla Olliveira Pitt
a
;
Maria Lucia B. Pinheiro
a
;
Kelson M.T. Oliveira
a
;
kelsonmota@ufam.edu.br
;
Kahlil Schwanka Salomé
;
b
;
Andersson Barison
b
;
Emmanoel Vilaç
;
a Costa
a
关键词:
Aporphine alkaloid
;
DFT
;
Molecular
docking
;
FT-IR
;
UV-VIS
;
Hyperpolarizabily
刊名:Spectrochimica Acta Part A:
Molecular
and Bio
molecular
Spectroscopy
出版年:2017
6.
3D-QSAR and
molecular
docking
studies on HIV protease inhibitors
作者:
Jianbo Tong
;
jianbotong@aliyun.com
;
Yingji Wu
;
Min Bai
;
Pei Zhan
关键词:
Cyclic-urea derivatives
;
3D-QSAR
;
CoMSIA
;
Molecular
docking
刊名:Journal of
Molecular
Structure
出版年:2017
7.
Synthesis, crystal structure, biological evaluation, and
molecular
docking
studies of quinoline-arylpiperazine derivative as potent α
1A
-adrenoceptor antagonist
作者:
Wei Xu
a
;
Renwang Jiang
a
;
rwjiang2008@126.com
;
Mu Yuan
b
;
mryuanmu838@sina.com
关键词:
α1-Adrenoceptor
;
Quinoline-arylpiperazine
;
X-ray crystallography
;
Molecular
docking
;
Pharmacophoric model
刊名:Journal of
Molecular
Structure
出版年:2017
8.
Spectroscopic and
molecular
docking
study on the interaction between salicylic acid and the induced disease-resistant protein OsAAA1 of rice
作者:
Ya H. Chen
a
;
1
;
Kang Dai
b
;
1
;
Hua Zhang
c
;
Yun H. Wu
a
;
Chun T. Wang
a
;
Xue Q. Liu
a
;
Xin Q. Liu
a
;
liuxinqiong@mail.scuec.edu.cn
关键词:
Salicylic acid
;
Induced disease-resistant gene OsAAA1
;
Spectroscopy
;
Molecular
docking
刊名:Spectrochimica Acta Part A:
Molecular
and Bio
molecular
Spectroscopy
出版年:2017
9.
Spectroscopic and
molecular
docking
studies on the interaction of human serum albumin with copper(II) complexes
作者:
Bhargab Guhathakurta
a
;
Ankur Bikash Pradhan
a
;
Suman Das
a
;
Nirmalya Bandyopadhyay
a
;
Liping Lu
b
;
Miaoli Zhu
b
;
Jnan Prakash Naskar
a
;
jpnaskar@rediffmail.com
关键词:
Osazone
;
Copper
;
Crystal structure
;
HSA binding
;
Molecular
docking
刊名:Spectrochimica Acta Part A:
Molecular
and Bio
molecular
Spectroscopy
出版年:2017
10.
Interaction of the minocycline with extracelluar protein and intracellular protein by multi-spectral techniques and
molecular
docking
作者:
Qing Fang
a
;
Yirun Wang
a
;
Taoying Hu
a
;
Ying Liu
a
;
b
;
liuying4300@163.com
关键词:
Minocyeline
;
Lysozyme
;
Bovine hemoglobin
;
Multi-spectral techniques
;
Molecular
docking
刊名:Journal of
Molecular
Structure
出版年:2017
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