Molecular Simulation, Volume 48, Issue 4 (2022)

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Molecular Simulation, Volume 48, Issue 4 (2022)

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Articles

Article
Salt effects on knot dynamics in polyelectrolyte solutions
Xiangxiang Gao & Xiaofei Xu
Pages: 273-281
Published online: 10 Dec 2021
AbstractforSalt effects on knot dynamics in polyelectrolyte solutions | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
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Article
Assessment of drug loading and release efficiencies of zigzag (8, 0) single-walled carbon nanotube as a Bendamustine hydrochloride drug delivery system in silico: DFT approach
Mehri Deilam & Ashraf Sadat Ghasemi
Pages: 282-289
Published online: 02 Dec 2021
AbstractforAssessment of drug loading and release efficiencies of zigzag (8, 0) single-walled carbon nanotube as a Bendamustine hydrochloride drug delivery system in silico: DFT approach | Full Text | References | PDF (1.4 MB) | EPUB
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Article
Diffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation
Sen Han, Xue Xue, Caihua Yu, Yan Wang, Jiahao Chen, Kui Hu & Chenhao Liu
Pages: 290-302
Published online: 16 Dec 2021
AbstractforDiffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation | Full Text | References | PDF (4.7 MB) | EPUB
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Article
Origin of the Stokes–Einstein deviation in liquid Al–Si
Ni Zhan & John R. Kitchin
Pages: 303-313
Published online: 16 Dec 2021
AbstractforOrigin of the Stokes–Einstein deviation in liquid Al–Si | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer
Mossammad U. C. Sultana, Md. Giash Uddin, Md. Billal Hossain, Md Ackas Ali, Zannatul Ferdous Sonia, Suprio Kamal & Mohammad A. Halim
Pages: 314-321
Published online: 22 Dec 2021
AbstractforMolecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
Electron–phonon coupling factor and electron heat capacity of 6H-SiC
Wenlong Liao, Chaohui He, Huan He, Shang Tian & Yurong Bai
Pages: 322-329
Published online: 17 Dec 2021
AbstractforElectron–phonon coupling factor and electron heat capacity of 6H-SiC | Full Text | References | PDF (1.2 MB) | EPUB
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Article
Combining oligomer build-up with alanine scanning to determine the flocculation protein mutants for enhancing oligosaccharide binding
Lu Sun, Chenhong Zhang, Jiemin Chen, Xinqing Zhao, Fengwu Bai & Shijun Zhong
Pages: 330-341
Published online: 19 Dec 2021
AbstractforCombining oligomer build-up with alanine scanning to determine the flocculation protein mutants for enhancing oligosaccharide binding | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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Article
Virtual high-throughput screening: potential inhibitors for the mycobacterial α-subunit of tryptophan synthase
Surender Mohan, Dhananjay Jade, Sonal Gupta, Selvaraj Ayyamperumal, M. J. N Chandrasekar & M. J. Nanjan
Pages: 342-353
Published online: 08 Feb 2022
AbstractforVirtual high-throughput screening: potential inhibitors for the mycobacterial α-subunit of tryptophan synthase | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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Article
Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation
Junqing Meng, Zihao Cao, Shuo Zhang, Chen Wang & Baisheng Nie
Pages: 354-365
Published online: 16 Dec 2021
AbstractforMicro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation | Full Text | References | PDF (3.3 MB) | EPUB
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