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内部出版物
院士团队服务(10)
在“
Elsevier电子期刊
”中,
命中:
445,555
条,耗时:小于0.01 秒
在所有数据库中总计命中:
10
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.
Meshing
molecular
surfaces based on analytical implicit representation
作者:
Chaoyu Quan
a
;
b
;
Benjamin Stamm
c
;
d
;
best@mathcces.rwth-aachen.de
关键词:
Molecular
surface
;
Solvent excluded surface
;
Molecular
visualization
;
Implicit representation
;
Advancing-front method
;
Meshing algorithm
刊名:Journal of
Molecular
Graphics and Modelling
出版年:2017
3.
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
4.
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
5.
Exploring the selectivity of auto-inducer complex with LuxR using
molecular
docking, mutational studies and
molecular
dynamics simulations
作者:
Sundaraj Rajamanikandan
a
;
Pappu Srinivasan
b
;
sri.bioinformatics@gmail.com
关键词:
Vibrio harveyi
;
LuxR
;
Molecular
docking
;
Molecular
dynamics simulations
;
Binding free energy
;
Structure based virtual screening
刊名:Journal of
Molecular
Structure
出版年:2017
6.
Mitochondria as
Molecular
Platforms Integrating Multiple Innate Immune Signalings
作者:
Marie Monlun
1
;
2
;
Caroline Hyernard
1
;
2
;
Patrick Blanco
1
;
2
;
3
;
Lydia Lartigue
4
;
Benjamin Faustin
1
;
2
;
bfaustin@cirid.org
;
benfaustin@gmail.com
关键词:
DC
;
dendritic cell
;
PRR
;
pattern recognition receptor
;
PAMP
;
pathogen-associated
molecular
pattern
;
DAMP
;
danger-associated
molecular
pattern
;
MAPK
;
mitogen-activated protein kinase
;
IFN
;
interferon
;
TLR
;
Toll-like receptor
;
NLR
;
nucleotide-oligomerization domain-like receptor
;
RIG-I
;
retinoic acid-inducible gene-I
;
RLR
;
RIG-I-like receptor
;
OXPHOS
;
oxidative phosphorylation
;
MAVS
;
mitochondrial antiviral signaling
;
OMM
;
outer mitochondrial membrane
;
mtROS
;
mitochondrial reactive oxygen species
刊名:Journal of
Molecular
Biology
出版年:2017
7.
Laser-induced optical breakdown spectroscopy of polymer materials based on evaluation of
molecular
emission bands
作者:
Stefan Trautner
a
;
Juraj Jasik
a
;
b
;
c
;
Christian G. Parigger
c
;
Johannes D. Pedarnig
a
;
Wolfgang Spendelhofer
d
;
Johannes Lackner
d
;
Pavel Veis
e
;
Johannes Heitz
a
;
johannes.heitz@jku.at
关键词:
Laser-induced breakdown spectroscopy
;
LIBS
;
Polyethylene
;
Rubber from tire production
;
Molecular
emission spectroscopy
;
Rotational-vibrational analysis
刊名:Spectrochimica Acta Part A:
Molecular
and Bio
molecular
Spectroscopy
出版年:2017
8.
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
9.
Molecular
Imaging of Abdominal Aortic Aneurysms
作者:
Julia Brangsch
1
;
Carolin Reimann
1
;
Federico Collettini
1
;
Ralf Buchert
1
;
René
;
M. Botnar
1
;
2
;
3
;
4
;
5
;
Marcus R. Makowski
1
;
2
;
marcus.makowski@charite.de
;
marcus.makowski@kcl.ac.uk
关键词:
abdominal aortic aneurysm
;
molecular
imaging
;
magnetic resonance imaging
;
positron emission tomography
;
single-photon emission computed tomography
刊名:Trends in
Molecular
Medicine
出版年:2017
10.
Molecular
structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations
作者:
Alexander V. Belyakov
a
;
belyakov@lti-gti.ru
;
Kirill O. Nikolaenko
a
;
Pavel B. Davidovich
a
;
Anatolii D. Ivanov
a
;
Alexander V. Garabadzhiu
a
;
Anatolii N. Rykov
b
;
Igor F. Shishkov
b
关键词:
Indole-2
;
3-dione
;
Isatin
;
Molecular
structure
;
Gas-phase electron diffraction
;
Aromaticity
;
Induced current density
;
NBO
;
NICS
;
HOMA
;
ACID
;
ICSS
刊名:Journal of
Molecular
Structure
出版年:2017
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刊名(170643)
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作者(42)
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文摘(254178)
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