Molecular Simulation, Volume 50, Issue 10 (2024)

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Molecular Simulation, Volume 50, Issue 10 (2024)

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Research Articles

Article
Molecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants
Subhadip Saha, Harshita Tiwari & Monidipa Ghosh
Pages: 601-612
Published online: 27 Mar 2024
AbstractforMolecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
Fluorination effects on bithiophene bridged hole transporting materials for perovskite solar cells
Weixia Hu & Jixin Yang
Pages: 613-621
Published online: 02 Apr 2024
AbstractforFluorination effects on bithiophene bridged hole transporting materials for perovskite solar cells | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells
Saeed Akbarishandiz, Soumya Ray, Fei Zhou, Xiao Chen & Joao Maia
Pages: 622-630
Published online: 05 Apr 2024
AbstractforMachine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells | Full Text | References | PDF (2.8 MB) | EPUB
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Article
Exploring breast cancer treatment paradigms: innovative design, molecular docking and dynamic simulation of LOXL2 inhibitors
Othman A. Baothman & Md Rashedul Islam
Pages: 631-643
Published online: 31 Mar 2024
AbstractforExploring breast cancer treatment paradigms: innovative design, molecular docking and dynamic simulation of LOXL2 inhibitors | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Article
Nano droplet behaviour on vibrating surfaces: atomistic simulations for bio-NEMS/MEMS applications
Mukesh Kumar, Santosh Kumar Tamang, Ayush Owhal, Tribeni Roy & M. Dabi
Pages: 644-652
Published online: 02 Apr 2024
AbstractforNano droplet behaviour on vibrating surfaces: atomistic simulations for bio-NEMS/MEMS applications | Full Text | References | PDF (2.1 MB) | EPUB
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Article
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation
Jie Zhu, Dejian Shen, Baosheng Jin & Shengxing Wu
Pages: 653-664
Published online: 15 Apr 2024
AbstractforCalcium carbonate formation mechanism in MSHC revealed by molecular simulation | Full Text | References | PDF (2.3 MB) | EPUB
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