Molecular Simulation, Volume 48, Issue 11 (2022)

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Molecular Simulation, Volume 48, Issue 11 (2022)

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Article
The calibration for many-body dissipative particle dynamics by using back-propagation neural networks
Xin Yu, Jiayi Zhao, Shuo Chen, Diangui Huang, Kaixuan Zhang & Damin Cao
Pages: 955-964
Published online: 29 Mar 2022
AbstractforThe calibration for many-body dissipative particle dynamics by using back-propagation neural networks | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Atomistic understanding of the anisotropic tensile response and zero-stiffness of carbon honeycomb nanostructure
Jiaqi Li, Lichun Bai, Wei He & Bo Liu
Pages: 965-975
Published online: 28 Mar 2022
AbstractforAtomistic understanding of the anisotropic tensile response and zero-stiffness of carbon honeycomb nanostructure | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
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Article
Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis
Stephen M. Handrigan & Sam Nakhla
Pages: 976-990
Published online: 06 Apr 2022
AbstractforExamination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis | Full Text | References | PDF (4 MB) | EPUB
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Article
Molecular dynamics simulation for plastic deformation mechanisms of single crystal diamond during nanoindentation
Qingshun Bai, Hongfei Wang, Yuhao Dou, Wanmin Guo & Shandeng Chen
Pages: 991-1002
Published online: 06 Apr 2022
AbstractforMolecular dynamics simulation for plastic deformation mechanisms of single crystal diamond during nanoindentation | Full Text | References | PDF (3.9 MB) | EPUB
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Article
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study
Ashish Kumar Srivastava, Vimal Kumar Pathak, Manoj Kumar, Rajesh Kumar & Surya Prakash
Pages: 1003-1016
Published online: 14 Apr 2022
AbstractforMechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study | Full Text | References | PDF (5.3 MB) | EPUB
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Article
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine
B. Sreenivas, L. Ravindranath, K. Srishailam, Jai Kishan Ojha & B. Venkatram Reddy
Pages: 1017-1030
Published online: 08 Apr 2022
AbstractforExperimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Article
Structure-based virtual screening, ADMET profiling, and molecular dynamics simulation studies on HIV-1 protease for identification of active phytocompounds as potential anti-HIV agents
Madhusmita Panda, Priyanka Purohit & Biswa Ranjan Meher
Pages: 1031-1049
Published online: 22 Apr 2022
AbstractforStructure-based virtual screening, ADMET profiling, and molecular dynamics simulation studies on HIV-1 protease for identification of active phytocompounds as potential anti-HIV agents | Full Text | References | PDF (5.4 MB) | EPUB | Supplemental
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