Molecular Simulation, Volume 44, Issue 2 (2018)

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Molecular Simulation, Volume 44, Issue 2 (2018)

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Articles

Article
Effect of the surface charge density of nanoparticles on their translocation across pulmonary surfactant monolayer: a molecular dynamics simulation
Peng Chen, Zuoheng Zhang, Ning Gu & Min Ji
Pages: 85-93
Published online: 25 Jun 2017
AbstractforEffect of the surface charge density of nanoparticles on their translocation across pulmonary surfactant monolayer: a molecular dynamics simulation | Full Text | References | PDF (1.7 MB)
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Article
Modeling of formation and breaking of lubricant bridge in the head–disk interface by molecular dynamic simulation
Xiangyu Dai, Hui Li, Xiao Lei, Shengnan Shen, Shijing Wu, Sen Liu & Hejun Du
Pages: 94-99
Published online: 22 Jun 2017
AbstractforModeling of formation and breaking of lubricant bridge in the head–disk interface by molecular dynamic simulation | Full Text | References | PDF (1.4 MB)
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Article
Protective mechanisms of α,α-trehalose revealed by molecular dynamics simulations
Jing Liu, Cong Chen & Weizhong Li
Pages: 100-109
Published online: 27 Jun 2017
AbstractforProtective mechanisms of α,α-trehalose revealed by molecular dynamics simulations | Full Text | References | PDF (2.6 MB)
  • 341 Views
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Article
Utility of chemical computations in predicting solution free energies of metal ions
Mangesh I. Chaudhari, Lawrence R. Pratt & Susan B. Rempe
Pages: 110-116
Published online: 25 Jun 2017
AbstractforUtility of chemical computations in predicting solution free energies of metal ions | Full Text | References | PDF (1 MB)
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Article
The structural insights of 16.3 kDa heat shock protein (HSP16.3) from Mycobacterium tuberculosis via in silico study
Jia Xin Soong, Theam Soon Lim & Yee Siew Choong
Pages: 117-127
Published online: 09 Jul 2017
AbstractforThe structural insights of 16.3 kDa heat shock protein (HSP16.3) from Mycobacterium tuberculosis via in silico study | Full Text | References | PDF (2.2 MB) | Supplemental
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Article
Molecular dynamics study of surfactant-modified water–carbon dioxide systems
Juri Selvåg, Tatiana Kuznetsova & Bjørn Kvamme
Pages: 128-136
Published online: 17 Jul 2017
AbstractforMolecular dynamics study of surfactant-modified water–carbon dioxide systems | Full Text | References | PDF (1.5 MB)
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Article
Disperse cyclic diblock copolymer: another promising candidate for fabricating irregular bicontinuous structure
Gui-Sheng Jiao, Yue Li, Hu-Jun Qian, Jian Liu & Zhong-Yuan Lu
Pages: 137-146
Published online: 18 Jul 2017
AbstractforDisperse cyclic diblock copolymer: another promising candidate for fabricating irregular bicontinuous structure | Full Text | References | PDF (1.5 MB)
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Article
Heat capacities of supercritical fluids via Grand Canonical ensemble simulations
Lauren B. Stutzman, Fernando A. Escobedo & Jefferson W. Tester
Pages: 147-155
Published online: 31 Jul 2017
AbstractforHeat capacities of supercritical fluids via Grand Canonical ensemble simulations | Full Text | References | PDF (1.2 MB) | Supplemental
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Article
Critical temperature estimation of bulk and confined atomic fluid using vapour−liquid interfacial free energy
Sudhir K. Singh
Pages: 156-163
Published online: 21 Jul 2017
AbstractforCritical temperature estimation of bulk and confined atomic fluid using vapour−liquid interfacial free energy | Full Text | References | PDF (1.2 MB)
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Article
Unphysical nucleation of diamond in the extended cutoff Tersoff potential
Alireza Aghajamali, Carla de Tomas, Irene Suarez-Martinez & Nigel A. Marks
Pages: 164-171
Published online: 30 Jul 2017
AbstractforUnphysical nucleation of diamond in the extended cutoff Tersoff potential | Full Text | References | PDF (2.2 MB)
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