Molecular Simulation, Volume 45, Issue 18 (2019)

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Molecular Simulation, Volume 45, Issue 18 (2019)

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Articles

Article
Molecular dynamics study on perfect and defective graphene/calcium-silicate-hydrate composites under tensile loading
Xiaoxuan Guo, Hao Xin, Jian Li, Zhihua Wang & Zhiqiang Li
Pages: 1481-1487
Published online: 06 Sep 2019
AbstractforMolecular dynamics study on perfect and defective graphene/calcium-silicate-hydrate composites under tensile loading | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Dissipative particle dynamics simulation of the soft micro actuator using polymer chain displacement in electro-osmotic flow
Ramin Zakeri
Pages: 1488-1497
Published online: 08 Aug 2019
AbstractforDissipative particle dynamics simulation of the soft micro actuator using polymer chain displacement in electro-osmotic flow | Full Text | References | PDF (6.1 MB) | EPUB
  • 152 Views
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Article
Static and dynamic properties of mid-size liquid n- alkanes, C12∼C400: a molecular dynamics simulation study
Song Hi Lee
Pages: 1498-1505
Published online: 14 Aug 2019
AbstractforStatic and dynamic properties of mid-size liquid n- alkanes, C12∼C400: a molecular dynamics simulation study | Full Text | References | PDF (1.1 MB) | EPUB
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Article
Anticorrosion mechanism of Cr-doped nickel-base alloy in Br/O environment: a DFT study
Jiyong Li, Junqiao Zhao, Hongyun Shao, Yunzhi Zhang, Hao Dong, Lingran Xia & Songqing Hu
Pages: 1506-1514
Published online: 30 Aug 2019
AbstractforAnticorrosion mechanism of Cr-doped nickel-base alloy in Br/O environment: a DFT study | Full Text | References | PDF (2.6 MB) | EPUB
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Article
Decoding the signature of molecular mechanism involved in mutation associated resistance to 1, 3-benzothiazin-4-ones (Btzs) based DprE1 inhibitors using BTZ043 as a reference drug
Himanshu Verma, Shalki Choudhary, Pankaj Kumar Singh, Aanchal Kashyap & Om Silakari
Pages: 1515-1523
Published online: 29 Aug 2019
AbstractforDecoding the signature of molecular mechanism involved in mutation associated resistance to 1, 3-benzothiazin-4-ones (Btzs) based DprE1 inhibitors using BTZ043 as a reference drug | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 307 Views
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Article
Structural properties of sH hydrate: a DFT study of anisotropy and equation of state
Shaden M. Daghash, Phillip Servio & Alejandro D. Rey
Pages: 1524-1537
Published online: 29 Aug 2019
AbstractforStructural properties of sH hydrate: a DFT study of anisotropy and equation of state | Full Text | References | PDF (1.5 MB) | EPUB
  • 450 Views
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Article
Molecular mechanics and quantum chemical calculations unveil the combating effect of baicalein on human islet amyloid polypeptide aggregates
E. Srinivasan, S. Ravikumar, S. Venkataramanan, Rituraj Purohit & R. Rajasekaran
Pages: 1538-1548
Published online: 30 Aug 2019
AbstractforMolecular mechanics and quantum chemical calculations unveil the combating effect of baicalein on human islet amyloid polypeptide aggregates | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
Single-crystal Al–Cu50Zr50 metallic glass cold welds: tensile and creep behaviour
Rohit Singh, Pradeep Gupta & Natraj Yedla
Pages: 1549-1562
Published online: 04 Sep 2019
AbstractforSingle-crystal Al–Cu50Zr50 metallic glass cold welds: tensile and creep behaviour | Full Text | References | PDF (4.9 MB) | EPUB
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Article
Rutin as promising drug for the treatment of Parkinson’s disease: an assessment of MAO-B inhibitory potential by docking, molecular dynamics and DFT studies
Faizul Azam, Honiwa Suliman Abodabos, Ismail M. Taban, Abdalla R. Rfieda, Danish Mahmood, Md Jamir Anwar, Shamshir Khan, Natalia Sizochenko, Giulio Poli, Tiziano Tuccinardi & Hamed I. Ali
Pages: 1563-1571
Published online: 06 Sep 2019
AbstractforRutin as promising drug for the treatment of Parkinson’s disease: an assessment of MAO-B inhibitory potential by docking, molecular dynamics and DFT studies | Full Text | References | PDF (1.9 MB) | EPUB
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Correction
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Page: I
Published online: 30 Aug 2019
CitationforCorrection | Full Text | PDF (102.9 KB) | EPUB
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