Molecular Simulation, Volume 41, Issue 18 (2015)

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Molecular Simulation, Volume 41, Issue 18 (2015)

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Articles

Article
A charge-modified general amber force field for phospholipids: improved structural properties in the tensionless ensemble
Jason G. Slingsby, Shubham Vyas & C. Mark Maupin
Pages: 1449-1458
Published online: 11 Dec 2014
AbstractforA charge-modified general amber force field for phospholipids: improved structural properties in the tensionless ensemble | Full Text | References | PDF (344.5 KB) | Supplemental
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Article
Study of the stability of long-range-ordered lamellar structures for directed self-assembly lithography, performed using dissipative particle dynamics
Koji Takahashi & Takahiro Koishi
Pages: 1459-1465
Published online: 10 Dec 2014
AbstractforStudy of the stability of long-range-ordered lamellar structures for directed self-assembly lithography, performed using dissipative particle dynamics | Full Text | References | PDF (626.1 KB)
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Article

Article
Thermal conductivity of Mg(B0.94C0.06)2 superconductors: role of carrier and lattice–impurity scattering
Dinesh Varshney, Swati Bhatnagar, Meenu Varshney & Namita Singh
Pages: 1466-1475
Published online: 17 Dec 2014
AbstractforThermal conductivity of Mg(B0.94C0.06)2 superconductors: role of carrier and lattice–impurity scattering | Full Text | References | PDF (750.3 KB)
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Articles

Article
Influence of hydrogen bonding on the structural transition of poly(methacrylic acid) chain in water–ethanol solution by molecular dynamics simulations
Praveenkumar Sappidi & Upendra Natarajan
Pages: 1476-1487
Published online: 24 Dec 2014
AbstractforInfluence of hydrogen bonding on the structural transition of poly(methacrylic acid) chain in water–ethanol solution by molecular dynamics simulations | Full Text | References | PDF (478.9 KB) | Supplemental
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Article

Article
Properties of pure water and sodium chloride solutions at high temperatures and pressures: a simulation study
Hao Shen, Ting Hao, Jing Wen, Rong-Ri Tan & Feng-Shou Zhang
Pages: 1488-1494
Published online: 06 Jan 2015
AbstractforProperties of pure water and sodium chloride solutions at high temperatures and pressures: a simulation study | Full Text | References | PDF (449.1 KB)
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Article
In silico study to analyse the disassembly of quercetin-targeted dendrimers potentially leishmanicide
Soraya da Silva Santos, Jeanine Giarolla, Kerly F.M. Pasqualoto & Elizabeth I. Ferreira
Pages: 1495-1508
Published online: 22 Jan 2015
AbstractforIn silico study to analyse the disassembly of quercetin-targeted dendrimers potentially leishmanicide | Full Text | References | PDF (1.8 MB)
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Article
A molecular dynamics investigation on the compression of cross-linked epoxy resins
Dongrong Xin & Qiang Han
Pages: 1509-1514
Published online: 06 Jan 2015
AbstractforA molecular dynamics investigation on the compression of cross-linked epoxy resins | Full Text | References | PDF (330.3 KB)
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Articles

Article
Glass transition investigations on highly crosslinked epoxy resins by molecular dynamics simulations
Zhikun Wang, Qiang Lv, Shenghui Chen, Chunling Li, Shuangqing Sun & Songqing Hu
Pages: 1515-1527
Published online: 07 Jan 2015
AbstractforGlass transition investigations on highly crosslinked epoxy resins by molecular dynamics simulations | Full Text | References | PDF (943.2 KB)
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Article
Theoretical studies on the structures, intra- and inter-molecular hydrogen bonding interactions in HNF and HNF–H2O clusters in the gaseous, aqueous and solid phases
Xueli Zhang & Xuedong Gong
Pages: 1528-1539
Published online: 07 Jan 2015
AbstractforTheoretical studies on the structures, intra- and inter-molecular hydrogen bonding interactions in HNF and HNF–H2O clusters in the gaseous, aqueous and solid phases | Full Text | References | PDF (664.5 KB)
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Article
The influence of glycerol on the binding of methotrexate to Mycobacterium tuberculosis dihydrofolate reductase: a molecular modelling study
Wei Hong, Zhe Chang, Yu Wang, Tao Sun, Jing Pu, Ian C. Paterson & Hao Wang
Pages: 1540-1545
Published online: 20 Jul 2015
AbstractforThe influence of glycerol on the binding of methotrexate to Mycobacterium tuberculosis dihydrofolate reductase: a molecular modelling study | Full Text | References | PDF (329.4 KB)
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Article
Twin boundary spacing-dependent deformation behaviours of twinned silver nanowires
Yajun Gao, Yinlu Sun, Yongbo Yang, Qian Sun & Jianwei Zhao
Pages: 1546-1552
Published online: 07 Jan 2015
AbstractforTwin boundary spacing-dependent deformation behaviours of twinned silver nanowires | Full Text | References | PDF (623.7 KB)
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Article
Structural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94
Kun Sha & Wei Cao
Pages: 1553-1561
Published online: 07 Jan 2015
AbstractforStructural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94 | Full Text | References | PDF (643.7 KB)
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Editorial Board

Editorial Board
Page: ebi
Published online: 21 Sep 2015
CitationforEditorial Board | Full Text | PDF (233.8 KB)
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