Molecular Simulation, Volume 46, Issue 10 (2020)

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Molecular Simulation, Volume 46, Issue 10 (2020)

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Articles

Article
Icosahedral order in liquid and glassy phases of cyclohexane
Tomoko Mizuguchi, Soichi Tatsumi & Susumu Fujiwara
Pages: 721-726
Published online: 13 May 2020
AbstractforIcosahedral order in liquid and glassy phases of cyclohexane | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Molecular-weight dependence of simulated glass transition temperature for isolated poly(ethylene oxide) chain
Chaofu Wu
Pages: 727-735
Published online: 14 May 2020
AbstractforMolecular-weight dependence of simulated glass transition temperature for isolated poly(ethylene oxide) chain | Full Text | References | PDF (1.6 MB) | EPUB
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Article
Application of grand-canonical ensemble Monte Carlo simulation in metals using cavity-biased method
Ping Yu, Guo-zhen Zhu & Mao Wen
Pages: 736-742
Published online: 19 May 2020
AbstractforApplication of grand-canonical ensemble Monte Carlo simulation in metals using cavity-biased method | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Molecular dynamics study of functionally relevant interdomain and active site interactions in the autotransporter esterase EstA from Pseudomonas aeruginosa
Natalia Mrnjavac, Mario Vazdar & Branimir Bertoša
Pages: 743-756
Published online: 29 May 2020
AbstractforMolecular dynamics study of functionally relevant interdomain and active site interactions in the autotransporter esterase EstA from Pseudomonas aeruginosa | Full Text | References | PDF (4.8 MB) | EPUB | Supplemental
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Article
Plastic deformation mechanisms of nanotwinned Mg with different twin boundary orientations: molecular dynamics simulations
Xiao-Wei Hou, Ya-Fang Guo, Lei Zhou, Qun Zu & Xiao-Zhi Tang
Pages: 757-765
Published online: 31 May 2020
AbstractforPlastic deformation mechanisms of nanotwinned Mg with different twin boundary orientations: molecular dynamics simulations | Full Text | References | PDF (4.4 MB) | EPUB
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Article
Solvation structures of Na+ Cl− ion pair in DMF-water and DMF-methanol mixtures
Ujwala N. Patil & Bhalachandra L. Tembe
Pages: 766-776
Published online: 03 Jun 2020
AbstractforSolvation structures of Na+ Cl− ion pair in DMF-water and DMF-methanol mixtures | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Article
Index of ideality of correlation and correlation contradiction index: a confluent perusal on acetylcholinesterase inhibitors
Kiran Bagri, Ashwani Kumar, Manisha Nimbhal & Parvin Kumar
Pages: 777-786
Published online: 03 Jun 2020
AbstractforIndex of ideality of correlation and correlation contradiction index: a confluent perusal on acetylcholinesterase inhibitors | Full Text | References | PDF (1.1 MB) | EPUB | Supplemental
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Article
T cell epitope designing for dengue peptide vaccine using docking and molecular simulation studies
Sunil Krishnan G, Amit Joshi & Vikas Kaushik
Pages: 787-795
Published online: 03 Jun 2020
AbstractforT cell epitope designing for dengue peptide vaccine using docking and molecular simulation studies | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Molecular dynamics simulations on aqueous solution confined in charged nanochannels: asymmetric effect of surface charge
Thi Ha Tran, Giang T. T. Phan, Han Tuong Luc, Phuoc The Nguyen & Hai Hoang
Pages: 796-804
Published online: 08 Jun 2020
AbstractforMolecular dynamics simulations on aqueous solution confined in charged nanochannels: asymmetric effect of surface charge | Full Text | References | PDF (1.3 MB) | EPUB
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