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CNKI期刊论文0611(276)
在“
Elsevier电子期刊
”中,
命中:
30,354
条,耗时:0.1519276 秒
在所有数据库中总计命中:
72,268
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.
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.
Effect of solvent model when probing protein
dynamics
with
molecular
dynamics
作者:
Samuel Genheden
samuel.genheden@gu.se
关键词:
Molecular
dynamics
;
Order parameters
;
Protein
dynamics
;
Implicit solvent
;
Coarse-graining
刊名:Journal of
Molecular
Graphics and Modelling
出版年:2017
4.
raaSAFT: A framework enabling coarse-grained
molecular
dynamics
simulations 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
5.
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
simulations
;
Carbon disulphide
;
Electrostatic interactions
;
Gaussian correction
刊名:Journal of
Molecular
Structure
出版年:2017
6.
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
7.
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
8.
Grain-resolved kinetics and rotation during grain growth of nanocrystalline Aluminium by
molecular
dynamics
作者:
Paul W. Hoffrogge
;
Luis A. Barrales-Mora
;
barrales@imm.rwth-aachen.de
关键词:
Molecular
-
dynamics
;
Grain reconstruction
;
Post-processing
;
Parallelization
;
Grain growth
;
Grain rotation
刊名:Computational Materials Science
出版年:2017
9.
Molecular
dynamics
simulations of substitutional diffusion
作者:
X.W. Zhou
;
xzhou@sandia.gov
;
R.E. Jones
;
J. Gruber
关键词:
Diffusion
;
Molecular
dynamics
;
Semiconductor compound
刊名:Computational Materials Science
出版年:2017
10.
Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid
molecular
dynamics
-finite element simulations
作者:
Shengyuan Liu
a
;
shengyuan.liu@theo.chemie.tu-darmstadt.de
;
Sebastian Pfaller
b
;
sebastian.pfaller@ltm.uni-erlangen.de
;
Mohammad Rahimi
c
;
Gunnar Possart
b
;
Paul Steinmann
b
;
Michael C. Bö
;
hm
a
;
Florian Mü
;
ller-Plathe
a
关键词:
Polymer nanocomposites
;
Deformation
;
Hybrid particle-continuum approach
;
Molecular
dynamics
;
Finite element
刊名:Computational Materials Science
出版年:2017
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