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Molecular Simulation
Latest Publications
TOTAL DOCUMENTS
3688
(FIVE YEARS 449)
H-INDEX
65
(FIVE YEARS 8)
Published By Informa Uk (Taylor & Francis)
1029-0435, 0892-7022
Latest Documents
Most Cited Documents
Contributed Authors
Related Sources
Related Keywords
Latest Documents
Most Cited Documents
Contributed Authors
Related Sources
Related Keywords
Molecular dynamics perspective of condensation over a hybrid wetting surface
Molecular Simulation
◽
10.1080/08927022.2021.2025235
◽
2022
◽
pp. 1-14
Author(s):
Sudipta Paul
◽
Mohammad Nasim Hasan
Keyword(s):
Molecular Dynamics
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Adsorption and diffusion of methane and light gases in 3D nano-porous graphene sponge
Molecular Simulation
◽
10.1080/08927022.2021.2018133
◽
2021
◽
pp. 1-9
Author(s):
Pengfei Xu
◽
Farzin Rahmani
◽
Yee C. Chiew
Keyword(s):
Porous Graphene
◽
Graphene Sponge
◽
And Diffusion
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Synthesis, structural, spectroscopic and docking studies on (E)-1-Ferrocenyl-3-phenylpropen-1-one by the density functional theory
Molecular Simulation
◽
10.1080/08927022.2021.2016743
◽
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
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Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer
Molecular Simulation
◽
10.1080/08927022.2021.2015066
◽
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
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Pharmacophore mapping of the crucial mediators of dual inhibitor activity of PanK and PyrG in tuberculosis disease
Molecular Simulation
◽
10.1080/08927022.2021.2019251
◽
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
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Combining oligomer build-up with alanine scanning to determine the flocculation protein mutants for enhancing oligosaccharide binding
Molecular Simulation
◽
10.1080/08927022.2021.2015068
◽
2021
◽
pp. 1-12
Author(s):
Lu Sun
◽
Chenhong Zhang
◽
Jiemin Chen
◽
Xinqing Zhao
◽
Fengwu Bai
◽
...
Keyword(s):
Alanine Scanning
◽
Protein Mutants
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Electron–phonon coupling factor and electron heat capacity of 6H-SiC
Molecular Simulation
◽
10.1080/08927022.2021.2015067
◽
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
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Diffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation
Molecular Simulation
◽
10.1080/08927022.2021.2009477
◽
2021
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pp. 1-13
Author(s):
Sen Han
◽
Xue Xue
◽
Caihua Yu
◽
Yan Wang
◽
Jiahao Chen
◽
...
Keyword(s):
Molecular Dynamics
◽
High Temperature
◽
Molecular Dynamics Simulation
◽
Dynamics Simulation
◽
Mechanism Study
◽
Temperature Property
◽
Reinforcement Mechanism
◽
High Temperature Property
◽
Styrene Butadiene
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Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation
Molecular Simulation
◽
10.1080/08927022.2021.2015070
◽
2021
◽
pp. 1-12
Author(s):
Junqing Meng
◽
Zihao Cao
◽
Shuo Zhang
◽
Chen Wang
◽
Baisheng Nie
Keyword(s):
Mechanical Properties
◽
Molecular Dynamics
◽
Molecular Dynamics Simulation
◽
Cyclic Loading
◽
Dynamics Simulation
◽
Damage Mechanisms
◽
Nanoindentation Experiment
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Origin of the Stokes–Einstein deviation in liquid Al–Si
Molecular Simulation
◽
10.1080/08927022.2021.2012572
◽
2021
◽
pp. 1-11
Author(s):
Ni Zhan
◽
John R. Kitchin
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