Molecular Simulation, Volume 45, Issue 9 (2019)

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Molecular Simulation, Volume 45, Issue 9 (2019)

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Articles

Article
Docking analysis provide structural insights to design novel ligands that target PKM2 and HDC8 with potential use for cancer therapy
M. Martinez-Archundia, B. Colin-Astudillo, L. Gómez-Hernández, E. Abarca-Rojano & J. Correa-Basurto
Pages: 685-693
Published online: 26 Feb 2019
AbstractforDocking analysis provide structural insights to design novel ligands that target PKM2 and HDC8 with potential use for cancer therapy | Full Text | References | PDF (2.6 MB) | EPUB
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Article
3D-QSAR and molecular recognition of Klebsiella pneumoniae NDM-1 inhibitors
Huaichuan Duan, Xinyu Liu, Wei Zhuo, Jian Meng, Jinke Gu, Xin Sun, Ke Zuo, Qing Luo, Yafei Luo, Dianyong Tang, Hubing Shi, Shenghua Cao & Jianping Hu
Pages: 694-705
Published online: 14 Mar 2019
Abstractfor3D-QSAR and molecular recognition of Klebsiella pneumoniae NDM-1 inhibitors | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
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Article
Effect of Zn ion on the structure and electronic states of Aβ nonamer: molecular dynamics and ab initio molecular orbital calculations
Shogo Tomioka, Haruki Sogawa, Tomoki Shinzato, Hiromi Ishimura, Akisumi Okamoto, Yaroslav Blume, Sergiy Shulga & Noriyuki Kurita
Pages: 706-715
Published online: 21 Feb 2019
AbstractforEffect of Zn ion on the structure and electronic states of Aβ nonamer: molecular dynamics and ab initio molecular orbital calculations | Full Text | References | PDF (3 MB) | EPUB
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Article
The base-catalyzed keto-enol tautomerism of chrysophanol anthrone. A DFT investigation of the base-catalyzed reaction
Rubén Marrero-Carballo, Fernando Tun-Rosado, Gonzalo J. Mena-Rejón, David Cáceres-Castillo, Jorge Barroso, Fernando Murillo, Gabriel Merino & Ramiro F. Quijano-Quiñones
Pages: 716-723
Published online: 21 Feb 2019
AbstractforThe base-catalyzed keto-enol tautomerism of chrysophanol anthrone. A DFT investigation of the base-catalyzed reaction | Full Text | References | PDF (1.6 MB) | EPUB
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Article
Interionic potential for α-RbAg4I5-system at room temperature by molecular dynamics
J. C. Burbano, J. E. Diosa & D. Peña Lara
Pages: 724-727
Published online: 01 Mar 2019
AbstractforInterionic potential for α-RbAg4I5-system at room temperature by molecular dynamics | Full Text | References | PDF (740.8 KB) | EPUB
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Article
Influence of increasing D/A ratio on geometric and electronic properties of D–A-type copolymers
Yangwu Fu, Lan Guo, Mingjun Chen & Xiang Wang
Pages: 728-735
Published online: 26 Feb 2019
AbstractforInfluence of increasing D/A ratio on geometric and electronic properties of D–A-type copolymers | Full Text | References | PDF (1.3 MB) | EPUB
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Article
Molecular dynamics simulations of nonionic surfactant adsorbed on subbituminous coal model surface based on XPS analysis
Lin Li, Zhihao Li, Chuandong Ma, Junxiang Wang, Xiaoqiang Cao, Peng Wang & Xiaofang You
Pages: 736-742
Published online: 22 Feb 2019
AbstractforMolecular dynamics simulations of nonionic surfactant adsorbed on subbituminous coal model surface based on XPS analysis | Full Text | References | PDF (1.2 MB) | EPUB
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Article
Generalised local bond order parameter analysis: application to colloidal particles with dendritic polymer brushes
Ryo Mizuno, Kentaro Okumura, Junya Oguri & Takamichi Terao
Pages: 743-751
Published online: 19 Mar 2019
AbstractforGeneralised local bond order parameter analysis: application to colloidal particles with dendritic polymer brushes | Full Text | References | PDF (1.8 MB) | EPUB
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Article
First-principles investigations on structural stability, elastic and electronic properties of Co7M6 (M= W, Mo, Nb) µ phases
Pan Li, Jianxin Zhang, Shiyu Ma, Youjian Zhang, Huixin Jin & Shengcheng Mao
Pages: 752-758
Published online: 18 Mar 2019
AbstractforFirst-principles investigations on structural stability, elastic and electronic properties of Co7M6 (M= W, Mo, Nb) µ phases | Full Text | References | PDF (1.5 MB) | EPUB
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Article
A computer simulation study of the hierarchical assembly behaviour of triblock patchy particles
Yan-Chun Li, Ni-Boqia Zhang, Zhen Wei, Bing-Yu Li, Mei-Ting Li & Yang Li
Pages: 759-767
Published online: 19 Mar 2019
AbstractforA computer simulation study of the hierarchical assembly behaviour of triblock patchy particles | Full Text | References | PDF (2.8 MB) | EPUB
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