Molecular Simulation
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Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Molecular dynamics perspective of condensation over a hybrid wetting surface

2022 ◽  
pp. 1-14
Author(s):  
Sudipta Paul ◽  
Mohammad Nasim Hasan
Keyword(s):  
Molecular Dynamics

Adsorption and diffusion of methane and light gases in 3D nano-porous graphene sponge

2021 ◽  
pp. 1-9
Author(s):  
Pengfei Xu ◽  
Farzin Rahmani ◽  
Yee C. Chiew
Keyword(s):  
Porous Graphene ◽  
Graphene Sponge ◽  
And Diffusion

Synthesis, structural, spectroscopic and docking studies on (E)-1-Ferrocenyl-3-phenyl­propen-1-one by the density functional theory

2021 ◽  
pp. 1-16
Author(s):  
M. Amalanathan ◽  
M. Sony Michael Mary ◽  
M. Latha Beatrice ◽  
S. Mary Delphine ◽  
H. Marshan Robert ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Docking Studies ◽  
Functional Theory ◽  
The Density Functional Theory

Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer

2021 ◽  
pp. 1-8
Author(s):  
Mossammad U. C. Sultana ◽  
Md. Giash Uddin ◽  
Md. Billal Hossain ◽  
Md Ackas Ali ◽  
Zannatul Ferdous Sonia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Importin Alpha ◽  
Alpha Beta

Pharmacophore mapping of the crucial mediators of dual inhibitor activity of PanK and PyrG in tuberculosis disease

2021 ◽  
pp. 1-14
Author(s):  
Murtala A. Ejalonibu ◽  
Ahmed A. Elrashedy ◽  
Monsurat M. Lawal ◽  
Ndumiso N. Mhlongo ◽  
Hezekiel M. Kumalo
Keyword(s):  
Pharmacophore Mapping ◽  
Inhibitor Activity ◽  
Dual Inhibitor ◽  
Tuberculosis Disease

Combining oligomer build-up with alanine scanning to determine the flocculation protein mutants for enhancing oligosaccharide binding

2021 ◽  
pp. 1-12
Author(s):  
Lu Sun ◽  
Chenhong Zhang ◽  
Jiemin Chen ◽  
Xinqing Zhao ◽  
Fengwu Bai ◽  
...  
Keyword(s):  
Alanine Scanning ◽  
Protein Mutants

Electron–phonon coupling factor and electron heat capacity of 6H-SiC

2021 ◽  
pp. 1-8
Author(s):  
Wenlong Liao ◽  
Chaohui He ◽  
Huan He ◽  
Shang Tian ◽  
Yurong Bai
Keyword(s):  
Heat Capacity ◽  
Coupling Factor ◽  
Phonon Coupling ◽  
Electron Heat Capacity ◽  
Electron Heat ◽  
Electron Phonon Coupling

Origin of the Stokes–Einstein deviation in liquid Al–Si

2021 ◽  
pp. 1-11
Author(s):  
Ni Zhan ◽  
John R. Kitchin
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