Molecular Simulation, Volume 44, Issue 3 (2018)

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Molecular Simulation, Volume 44, Issue 3 (2018)

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Articles

Article
Molecular dynamics simulation of tensile strain-altered hydrogen behaviour and its effects on local plasticity
Yao-Ting Zheng, Min He, Guang-xu Cheng, Zaoxiao Zhang, Fu-Zhen Xuan & Zhengdong Wang
Pages: 173-178
Published online: 02 Aug 2017
AbstractforMolecular dynamics simulation of tensile strain-altered hydrogen behaviour and its effects on local plasticity | Full Text | References | PDF (1.8 MB)
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Article
Structural insights into Rab21 GTPase activation mechanism by molecular dynamics simulations
Mohd. Shahbaaz, Mohd. Amir, Safikur Rahman, Gulam Mustafa Hasan, Ravins Dohare, Krishna Bisetty, Faizan Ahmad, Jihoe Kim & Md. Imtaiyaz Hassan
Pages: 179-189
Published online: 31 Jul 2017
AbstractforStructural insights into Rab21 GTPase activation mechanism by molecular dynamics simulations | Full Text | References | PDF (8 MB) | Supplemental
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Article
Evaluation of the contact angle from molecular simulations
Jiří Škvára, Jiří Škvor & Ivo Nezbeda
Pages: 190-199
Published online: 07 Aug 2017
AbstractforEvaluation of the contact angle from molecular simulations | Full Text | References | PDF (1.7 MB)
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Article
Formation of binocular-like structure using graphene nanosheet and carbon nanotubes
Danhui Zhang, Houbo Yang, Zhongkui Liu, Anmin Liu & Guangfu Ji
Pages: 200-205
Published online: 09 Aug 2017
AbstractforFormation of binocular-like structure using graphene nanosheet and carbon nanotubes | Full Text | References | PDF (1.5 MB)
  • 97 Views
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Article
An assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics
Ryuhei Harada & Yasuteru Shigeta
Pages: 206-212
Published online: 10 Aug 2017
AbstractforAn assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics | Full Text | References | PDF (1.6 MB)
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Article
Viscometric flow for a many-body dissipative particle dynamics (MDPD) fluid with Lees–Edwards boundary condition
Jiayi Zhao, Shuo Chen & Nhan Phan-Thien
Pages: 213-224
Published online: 17 Aug 2017
AbstractforViscometric flow for a many-body dissipative particle dynamics (MDPD) fluid with Lees–Edwards boundary condition | Full Text | References | PDF (3.7 MB)
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Article
Structure, stability and water permeation of ([D-Leu-L-Lys-(D-Gln-L-Ala)3]) cyclic peptide nanotube: a molecular dynamics study
Nikhil Maroli & Ponmalai Kolandaivel
Pages: 225-235
Published online: 31 Aug 2017
AbstractforStructure, stability and water permeation of ([D-Leu-L-Lys-(D-Gln-L-Ala)3]) cyclic peptide nanotube: a molecular dynamics study | Full Text | References | PDF (7.8 MB) | Supplemental
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Article
The effect of high concentrations and orientations of Stone–Wales defects on the thermal conductivity of graphene nanoribbons
Sadollah Ebrahimi & Maryam Azizi
Pages: 236-242
Published online: 31 Aug 2017
AbstractforThe effect of high concentrations and orientations of Stone–Wales defects on the thermal conductivity of graphene nanoribbons | Full Text | References | PDF (1.9 MB)
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Article
Introducing a novel method based on the imperialistic competitive algorithm to determine fluorine intermolecular potential from ab initio calculations and calculation of some properties via MD simulations
Saeedeh Tashakor, Mohammad R. Noorbala, Pedram Payvandy, Hossein Mohammadi-Manesh & Mansoor Namazian
Pages: 243-253
Published online: 21 Aug 2017
AbstractforIntroducing a novel method based on the imperialistic competitive algorithm to determine fluorine intermolecular potential from ab initio calculations and calculation of some properties via MD simulations | Full Text | References | PDF (1.6 MB)
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Article
Influence of the conservative force on transport coefficients in the DPD method
Elnaz Zohravi, Ebrahim Shirani & Ahmadreza Pishevar
Pages: 254-261
Published online: 15 Sep 2017
AbstractforInfluence of the conservative force on transport coefficients in the DPD method | Full Text | References | PDF (1.5 MB)
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