Molecular Simulation, Volume 47, Issue 6 (2021)

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Molecular Simulation, Volume 47, Issue 6 (2021)

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Articles

Article
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors
D. S. N. B. K. Prasanth, Manikanta Murahari, Vivek Chandramohan, Gangadharappa Bhavya, Atmakuri Lakshmana Rao, Siva Prasad Panda, G. S. N. Koteswara Rao, Guntupalli Chakravarthi, Nayudu Teja, Peddireddy Suguna Rani, Gummadi Ashu, Chittiprolu Purnadurganjali, Puvvala Akhil, Gorriputti Vedita Bhavani & Tirumalasetti Jaswitha
Pages: 457-470
Published online: 08 Feb 2021
AbstractforIn-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors | Full Text | References | PDF (4.5 MB) | EPUB
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Article
Mechanical properties of MoS2 nanotubes under tension: a molecular dynamics study
Sergio Mejía-Rosales, Saul A. Sandoval-Salazar, Andrés Soria-Sánchez & Laura Y. Cantú-Sánchez
Pages: 471-479
Published online: 10 Feb 2021
AbstractforMechanical properties of MoS2 nanotubes under tension: a molecular dynamics study | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics
Xue-Dan Yang, Wei Chen, Ying Ren & Liang-Yin Chu
Pages: 480-489
Published online: 04 Feb 2021
AbstractforExploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
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Article
A computer simulation study of the influence of microwave sensitisation on interaction between nanoparticles and cell membrane
Kai Yue, Xiucheng Jin, Yiang Wei, Weishen Zhong, Genpei Zhang & Xinxin Zhang
Pages: 490-499
Published online: 10 Feb 2021
AbstractforA computer simulation study of the influence of microwave sensitisation on interaction between nanoparticles and cell membrane | Full Text | References | PDF (2.6 MB) | EPUB
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Article
Au-decorated semiconducting AlN nanosheet as an electronic sensor for theophylline drug
Jinhong Gao, Cunhua Ma & Ajit Kumar
Pages: 500-509
Published online: 09 Mar 2021
AbstractforAu-decorated semiconducting AlN nanosheet as an electronic sensor for theophylline drug | Full Text | References | PDF (2.5 MB) | EPUB
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Article
A molecular docking and dynamic approach to screen inhibitors against ZnuA1 of Candidatus Liberibacter asiaticus
Gunjan Saini, Vikram Dalal, Deena Nath Gupta, Nidhi Sharma, Pravindra Kumar & Ashwani Kumar Sharma
Pages: 510-525
Published online: 24 Feb 2021
AbstractforA molecular docking and dynamic approach to screen inhibitors against ZnuA1 of Candidatus Liberibacter asiaticus | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
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Article
Effect of aluminium nanoparticles on rheology of AP based composite propellant: experimental study and mathematical modelling
Rohit Lade, Kailas Wasewar, Rekha Sangtyani, Arvind Kumar, Dilip Peshwe & Diwakar Shende
Pages: 526-535
Published online: 25 Feb 2021
AbstractforEffect of aluminium nanoparticles on rheology of AP based composite propellant: experimental study and mathematical modelling | Full Text | References | PDF (2 MB) | EPUB
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