Molecular Simulation, Volume 50, Issue 11 (2024)

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Molecular Simulation, Volume 50, Issue 11 (2024)

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Research Articles

Article
Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier
Dajing Qin, Yong Feng & Lijuan Li
Pages: 665-675
Published online: 30 Apr 2024
AbstractforMolecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier | Full Text | References | PDF (4.1 MB) | EPUB
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Article
Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC = Y···HO···H2O2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions
Tayebeh Hadadi, Mehdi Shahraki & Pouya Karimi
Pages: 676-686
Published online: 19 Apr 2024
AbstractforSynergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC = Y···HO···H2O2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions | Full Text | References | PDF (1.5 MB) | EPUB
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Article
Predicting optimal chain lengths in atomistic simulations of solvated polymers
Feranmi V. Olowookere & C. Heath Turner
Pages: 687-695
Published online: 18 Apr 2024
AbstractforPredicting optimal chain lengths in atomistic simulations of solvated polymers | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
Hydrogen bonds and elastic anisotropy of nitrile molecular crystals: an investigation from first-principles
G. Chahi, D. Bradai & I. Belabbas
Pages: 696-709
Published online: 24 Apr 2024
AbstractforHydrogen bonds and elastic anisotropy of nitrile molecular crystals: an investigation from first-principles | Full Text | References | PDF (2.6 MB) | EPUB
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Article
Molecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity
Gennady Poletaev, Andrey Sannikov, Yuriy Bebikhov & Alexander Semenov
Pages: 710-716
Published online: 22 Apr 2024
AbstractforMolecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Artemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis
Rajesh Maharjan, Kalpana Gyawali, Arjun Acharya, Madan Khanal, Madhav Prasad Ghimire & Tika Ram Lamichhane
Pages: 717-728
Published online: 02 May 2024
AbstractforArtemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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