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命中:
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条
1.
Exploration of the binding properties of the human serum albumin sites with neurology drugs by docking and molecular dynamics
simulation
作者:
Fatemeh S. Alavi
;
Rahim Ghadari
;
Mansour Zahedi
关键词:
Neurology drugs
;
Human serum albumin
;
Docking
;
MD
simulation
;
MMGBSA
;
Half
;
life
刊名:Journal of the Iranian Chemical Society
出版年:2017
2.
Molecular dynamics
simulation
of persistent slip bands formation in nickel-base superalloys
作者:
Jian-Feng Huang
;
Zhong-Lai Wang
;
Er-Fu Yang…
关键词:
Persistent slip bands (PSB)
;
molecular dynamics
;
superalloys
;
computational
simulation
;
embedded atom model (EAM)
刊名:International Journal of Automation and Computing
出版年:2017
3.
Molecular Docking, Molecular Dynamics
Simulation
s, Computational Screening to Design Quorum Sensing Inhibitors Targeting LuxP of
Vibrio harveyi
and Its Biological Evaluation
作者:
Sundaraj Rajamanikandan
;
Jeyaraman Jeyakanthan…
关键词:
Quorum sensing
;
Boronic acid derivatives
;
Molecular docking
;
Molecular dynamics
simulation
s
;
In vitro assays
刊名:Applied Biochemistry and Biotechnology
出版年:2017
4.
Review of recent studies on interactions between polymers and nanotubes using molecular dynamic
simulation
作者:
S. Mahmood Fatemi
;
Masumeh Foroutan
关键词:
Molecular dynamic (
MD
)
simulation
;
Polymer
;
Surfactant
;
Carbon nanotube
;
Boron nitride nanotube (BNNT)
;
Functionalized nanotubes
刊名:Journal of the Iranian Chemical Society
出版年:2017
5.
Glycerol revisited molecular dynamic
simulation
s of structural, dynamical, and thermodynamic properties
作者:
Monireh B. Moghaddam
;
Elaheh K. Goharshadi…
关键词:
Molecular dynamics
simulation
;
Glycerol
;
Viscosity
;
Solubility parameters
刊名:Journal of the Iranian Chemical Society
出版年:2017
6.
Interfacial insights on the dibenzo-based crown ether assisted cesium extraction in [BMIM][Tf
2
N]–water binary system
作者:
Rima Biswas
;
Viswanath Pasumarthi…
关键词:
Liquid–liquid extraction
;
Crown ethers
;
Cesium
;
Ionic liquid
;
Distribution coefficients
;
MD
simulation
刊名:Journal of Radioanalytical and Nuclear Chemistry
出版年:2017
7.
Practical Introduction to the
MD
Simulation
s of Ionic Systems
刊名:Topics in Applied Physics
出版年:2017
8.
Simulation
of physical and socioeconomic factors of vulnerability to cyclones and storm surges using GIS: a case study
作者:
Md
. Nazir Hossain
;
Shitangsu Kumar Paul
关键词:
Cyclones
;
Storm surges
;
Vulnerability
;
GIS
;
Simulation
;
Physical factors
;
Socioeconomic factors
刊名:GeoJournal
出版年:2017
9.
New biochemical insight of conserved water molecules at catalytic and structural Zn
2+
ions in human matrix metalloproteinase-I: a study by
MD
-
simulation
作者:
Bornali Chakrabarti
;
Hridoy R Bairagya…
关键词:
Matrix metalloproteinase
;
Mechanism
;
Molecular dynamics
;
Zn ions
刊名:Journal of Molecular Modeling
出版年:2017
10.
Analysis of Mesoscopic Structured 2-Propanol/Water Mixtures Using Pressure Perturbation Calorimetry and Molecular Dynamic
Simulation
作者:
Jordan W. Bye
;
Colin L. Freeman
;
John D. Howard…
关键词:
Isopropanol
;
Differential scanning calorimetry
;
Heat capacity
;
Thermal expansion coefficient
;
Molar expansivity
刊名:Journal of Solution Chemistry
出版年:2017
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