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命中:
1,895
条,耗时:0.0479762 秒
在所有数据库中总计命中:
8,143
条
1.
Emergence of hydrogen bonds from
molecular
dynamics simulation of substituted
N
-phenylthiourea–catechol oxidase complex
作者:
Kyung-Lae Park
关键词:
Molecular
mechanics
;
Catechol oxidase
;
Molecular
dynamics
;
Hydrogen bond
刊名:Archives of Pharmacal Research
出版年:2017
2.
Performance of a rigid rod statistical mechanical treatment to predict monolayer ordering: a study of chain interactions and comparison with
molecular
dynamics simulation
作者:
William A. Alexander
关键词:
Self
;
assembled monolayers
;
Molecular
dynamics
;
Rigid rod statistical
mechanics
;
Alkylthiols
;
Surface ordering
刊名:Journal of Mathematical Chemistry
出版年:2017
3.
Structural exploration of PPARγ modulators through pharmacophore mapping, fragment-based design, docking, and
molecular
dynamics simulation analyses
作者:
Ashis Nandy
;
Kunal Roy
;
Achintya Saha
关键词:
Type 2 diabetes mellitus (T2DM)
;
PPARγ
;
Ligand
;
based pharmacophore
e ;
pharmacophore
;
HQSAR
;
Bayesian model
;
Molecular
dynamics
刊名:Medicinal Chemistry Research
出版年:2017
4.
Strengthening effects of various grain boundaries with nano-spacing as barriers of dislocation motion from
molecular
dynamics simulations
作者:
FuPing Yuan
关键词:
molecular
dynamics
;
grain boundary strengthening
;
dislocations
;
nanoindentation
;
metals
刊名:Science China Physics,
Mechanics
& Astronomy
出版年:2017
5.
Energy approach to the unstressed geometry of single-walled carbon nanotubes
作者:
Rafael Merli
;
Salvador Monleón
;
Carlos Lázaro
关键词:
Carbon nanotubes
;
Molecular
mechanics
;
Energy minimization
;
Prestressed state
刊名:Meccanica
出版年:2017
6.
Molecular
mechanism of adsorption/desorption hysteresis: dynamics of shale gas in nanopores
作者:
Jie Chen
;
FengChao Wang
;
He Liu
;
HengAn Wu
关键词:
shale gas
;
adsorption/desorption hysteresis
;
numerical simulation
;
capillary condensation
;
pore throat
刊名:SCIENCE CHINA Physics,
Mechanics
& Astronomy
出版年:2017
7.
Modular-based multiscale modeling on viscoelasticity of polymer nanocomposites
作者:
Ying Li
;
Zeliang Liu
;
Zheng Jia
;
Wing Kam Liu
;
Saad M. Aldousari…
关键词:
Polymer nanocomposites
;
Multiscale modeling
;
Viscoelasticity
;
Material design
;
Finite element analysis
;
Molecular
dynamics
刊名:Computational
Mechanics
出版年:2017
8.
Theoretical and experimental investigation of
molecular
spring isolator
作者:
Muchun Yu
;
Qian Chen
;
Xue Gao
刊名:Microsystem Technologies
出版年:2017
9.
Effect of mutation on the stabilization energy of HIV-1 zinc fingers: a hybrid local self-consistent field/
molecular
mechanics
investigation
作者:
Nedjoua Drici…
关键词:
Zinc finger
;
Structural stabilization
;
Electrostatic interaction
;
Mutation
;
Density functional theory
;
Strictly localized bonding orbital
刊名:JBIC Journal of Biological Inorganic Chemistry
出版年:2017
10.
On non-equilibrium
molecular
dynamics with Euclidean objectivity
作者:
Zidong Yang
;
James D. Lee
;
I-Shih Liu
;
Azim Eskandarian
刊名:Acta Mechanica
出版年:2017
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