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在“
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”中,
命中:
18,058
条,耗时:0.1849055 秒
在所有数据库中总计命中:
35,546
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
simulation
s
;
Molecular
docking
;
Urea
刊名:Journal of
Molecular
Graphics and Modelling
出版年:2017
2.
Reliable
Molecular
Dynamics
: Uncertainty quantification using interval analysis in
molecular
dynamics
simulation
作者:
Anh V. Tran
;
Yan Wang
;
yan.wang@me.gatech.edu
;
prof.yan.wang@gmail.com
关键词:
Molecular
dynamics
;
Interatomic potential
;
Uncertainty quantification
;
Interval analysis
刊名:Computational Materials Science
出版年:2017
3.
Molecular
dynamics
simulation
of carbon disulphide with a Gaussian correction
作者:
Zygmunt Trumpakaj
;
Bogumił B.J. Linde
;
fizbl@ug.edu.pl
关键词:
Molecular
dynamics
simulation
s
;
Carbon disulphide
;
Electrostatic interactions
;
Gaussian correction
刊名:Journal of
Molecular
Structure
出版年:2017
4.
Molecular
dynamics
simulation
of the human estrogen receptor alpha: contribution to the pharmacophore of the agonists
作者:
Dessislava Jereva
a
;
dessislava.jereva@biomed.bas.bg
;
Filip Fratev
a
;
b
;
fratev@biomed.bas.bg
;
Ivanka Tsakovska
a
;
itsakovska@biomed.bas.bg
;
Petko Alov
a
;
petko.alov@biophys.bas.bg
;
Tania Pencheva
a
;
tania.pencheva@biomed.bas.bg
;
Ilza Pajeva
a
;
pajeva@biomed.bas.bg
关键词:
Human estrogen receptor alpha
;
Agonist
;
Pharmacophore
;
Molecular
dynamics
simulation
刊名:Mathematics and Computers in
Simulation
出版年:2017
5.
Exploring the selectivity of auto-inducer complex with LuxR using
molecular
docking, mutational studies and
molecular
dynamics
simulation
s
作者:
Sundaraj Rajamanikandan
a
;
Pappu Srinivasan
b
;
sri.bioinformatics@gmail.com
关键词:
Vibrio harveyi
;
LuxR
;
Molecular
docking
;
Molecular
dynamics
simulation
s
;
Binding free energy
;
Structure based virtual screening
刊名:Journal of
Molecular
Structure
出版年:2017
6.
Dynamics
of the EAG1 K
+
channel selectivity filter assessed by
molecular
dynamics
simulation
s
作者:
Harald Bernsteiner
1
;
Michael Brü
;
ndl
1
;
Anna Stary-Weinzinger
;
anna.stary@univie.ac.at
关键词:
Molecular
dynamics
simulation
;
KCNH1 channel
;
Ion binding sites
;
Y464A mutant
;
Na+ binding sites
;
C-type inactivation
刊名:Biochemical and Biophysical Research Communications
出版年:2017
7.
Mechanism of modulus improvement for epoxy resin matrices: A
molecular
dynamics
simulation
作者:
Wenqing Zhang
a
;
1
;
Yang Qing
a
;
c
;
1
;
Weihong Zhong
b
;
Gang Sui
a
;
suigang@mail.buct.edu.cn
;
Xiaoping Yang
a
关键词:
Molecular
dynamics
simulation
;
Epoxy resin
;
Structure&ndash
;
property relationship
;
Carbon nanotube
;
Curing agent
刊名:Reactive and Functional Polymers
出版年:2017
8.
Two-dimensional
molecular
simulation
s using rose potentials
作者:
Casey H. Williamson
a
;
Joshua R. Hall
b
;
Christopher J. Fennell
a
;
关键词:
Molecular
dynamics
;
Mercedes-Benz water
;
Orientational potential
;
Liquid
simulation
刊名:Journal of
Molecular
Liquids
出版年:2017
9.
raaSAFT: A framework enabling coarse-grained
molecular
dynamics
simulation
s based on the SAFT- Mie force field
作者:
Å
;
smund Ervik
a
;
asmunder@pvv.org
;
Guadalupe Jimé
;
nez Serratos
b
;
m.jimenez-serratos@imperial.ac.uk
;
Erich A. Mü
;
ller
b
;
e.muller@imperial.ac.uk
关键词:
Molecular
dynamics
;
GPU
;
HOOMD-blue
;
Coarse-grained
;
SAFT-γγ Mie
刊名:Computer Physics Communications
出版年:2017
10.
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-dimethyl sulfoxide model mixtures. NPT
molecular
dynamics
simulation
results
作者:
Jure Gujt
a
;
Ernesto Cá
;
zares Vargas
b
;
Laszlo Pusztai
c
;
Orest Pizio
b
;
oapizio@gmail.com
关键词:
Water models
;
Dimethyl sulfoxide models
;
Thermodynamic properties
;
Self-diffusion coefficient
;
Dielectric constant
;
Molecular
dynamics
刊名:Journal of
Molecular
Liquids
出版年:2017
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按检索点细分(18058)
题名(4346)
关键词(3348)
文摘(14337)
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