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Journal of Molecular Graphics & Modelling|December 5, 2025
Identification of potential inhibitors of Mycobacterium tuberculosis PknA using integrative molecular modeling approachesGonzalo A Olivera-Gonzales, Alicia Arica-Sosa, Leonardo J Monroy-Cruz, et al.Journal of Molecular Graphics & Modelling|December 22, 2024
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 modelsManjul Yadav, Shalmali Kharche, Shikha Prakash, et al.Journal of Molecular Graphics & Modelling|December 29, 2024
A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteriesMaher Ali Rusho, Abdulrahman T Ahmed, Ahmed Salman Jasim, et al.Journal of Molecular Graphics & Modelling|February 12, 2025
DFT and machine learning integration to predict efficiency of modified metal-free dyes in DSSCsMohammed Madani Taouti, Naceur Selmane, Ali Cheknane, et al.Journal of Molecular Graphics & Modelling|February 6, 2025
Strategic control of electron donation in D-A-π-A dyes: Insights from DFT calculations for enhanced DSSC and NLO performanceRuba A Alolyan, Nuha WazzanJournal of Molecular Graphics & Modelling|February 5, 2025
Molecular insight into transport properties of Troger's base based polyimide membraneFeng Gu, Yunqin Xiao, Wenxiu Zou, et al.Journal of Molecular Graphics & Modelling|February 4, 2025
Insilico molecular characterization of a cyanobacterial lytic polysaccharide monooxygenaseRodrigo Virgolino, Andrei Siqueira, Juliana Cassoli, et al.Journal of Molecular Graphics & Modelling|February 18, 2025
Supercapacitor Materials Database Generated using Web Scrapping and Natural Language ProcessingTikam C Soni, M K Manoj, M L Verma, et al.Journal of Molecular Graphics & Modelling|January 30, 2025
A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drugChou-Yi Hsu, Mohammed Hashim Mohammed, Dharmesh Sur, et al.Journal of Molecular Graphics & Modelling|February 18, 2025
Molecular modelling of 6-oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic acid and its adsorption with the silver complex: Structural, optical, charge transference, dynamics and docking to nipah virusR Sravanthi, S Mahalakshmi, Jayavelu Udaya Prakash, et al.Pageof 408