Molecular Simulation, Volume 45, Issue 3 (2019)

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Molecular Simulation, Volume 45, Issue 3 (2019)

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Articles

Article
Solvent-assisted excited state proton transfer and photoacidity of 2-hydroxypyridine. A nonadiabatic dynamics study
Rifaat Hilal & Saadullah G. Aziz
Pages: 165-177
Published online: 26 Nov 2018
AbstractforSolvent-assisted excited state proton transfer and photoacidity of 2-hydroxypyridine. A nonadiabatic dynamics study | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
MD Simulations and first principles to evaluate the role of binary Fe–V alloys layer on the radiation resistance in the alpha-iron
Meng Zhang, Xinkai Ding, Weixiang Peng, Hongliang Zhang, Bingjie Wu, Kun Sun & Liang Fang
Pages: 178-185
Published online: 29 Nov 2018
AbstractforMD Simulations and first principles to evaluate the role of binary Fe–V alloys layer on the radiation resistance in the alpha-iron | Full Text | References | PDF (3 MB) | EPUB
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Article
Mechanism of methane adsorption on groove space in organic matter surface
Chu Zhang, Shangbin Chen, Yu Liu, Si Chen & Xueyuan Li
Pages: 186-198
Published online: 21 Nov 2018
AbstractforMechanism of methane adsorption on groove space in organic matter surface | Full Text | References | PDF (3.5 MB) | EPUB
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Article
Structures and electronic properties of CumConO2(m + n = 2–7) clusters
Peiying Huo, Xiurong Zhang, Kun Gao & Zhicheng Yu
Pages: 199-206
Published online: 13 Dec 2018
AbstractforStructures and electronic properties of CumConO2(m + n = 2–7) clusters | Full Text | References | PDF (1.8 MB) | EPUB
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Article
GAFF-IC: realistic viscosities for isocyanate molecules with a GAFF-based force field
Veniero Lenzi, Piet J. Driest, Dirk J. Dijkstra, Marta M. D. Ramos & Luis S. A. Marques
Pages: 207-214
Published online: 07 Dec 2018
AbstractforGAFF-IC: realistic viscosities for isocyanate molecules with a GAFF-based force field | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
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Article
Insight into the binding of ACE-inhibitory peptides to angiotensin-converting enzyme: a molecular simulation
Zhenyan Jiang, Hansi Zhang, Xuefeng Bian, Jingfeng Li, Jing Li & Hui Zhang
Pages: 215-222
Published online: 26 Dec 2018
AbstractforInsight into the binding of ACE-inhibitory peptides to angiotensin-converting enzyme: a molecular simulation | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Molecular simulation and experimental studies on the interfacial properties of a mixed surfactant SDS/C4mimBr
Hengjiang Liu, Yu Liu, Yazhuo Shang & Honglai Liu
Pages: 223-229
Published online: 13 Dec 2018
AbstractforMolecular simulation and experimental studies on the interfacial properties of a mixed surfactant SDS/C4mimBr | Full Text | References | PDF (2.2 MB) | EPUB
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Article
Study on the binding mode of a pyrrolotriazin derivative with JAK2 by docking and MD simulation
Hui Gao, Songqing Mei, Jing Zhao, Kangcheng Zheng & Siyan Liao
Pages: 230-238
Published online: 28 Dec 2018
AbstractforStudy on the binding mode of a pyrrolotriazin derivative with JAK2 by docking and MD simulation | Full Text | References | PDF (2.5 MB) | EPUB
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