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Journal of Molecular Graphics & Modelling|March 30, 2026
Elucidating the structural basis of Fgd1-mediated resistance to Delamanid in Mycobacterium tuberculosisShalini Saxena, Lalitha GuruprasadJournal of Molecular Graphics & Modelling|April 14, 2026
Applying choline chloride-based hydrophilic deep eutectic solvents for separation of acetonitrile-water solutions: effect of hydrogen bond donor contribution in performanceSafie Farahi, Hamid Reza Mortaheb, Kourosh Tabar HeydarJournal of Molecular Graphics & Modelling|August 15, 2026
QSPR flash point prediction of binary miscible mixtures: Integrated descriptors and DE-optimized SVRShuangyu Song, Xiaoya Song, Xingqian Chen, et al.Journal of Molecular Graphics & Modelling|August 19, 2026
In silico approximation of the interactions of acetogenins isolated from the root of Annona purpurea with the mitochondrial complex IJorge Santiago Chapula-Molina, Lisa Dalla Via, Hortensia Parra-DelgadoJournal of Molecular Graphics & Modelling|August 19, 2026
Molecular dynamics study of sintering in CoCrNi medium-entropy alloy powders: Effects of particle size and pressure modalityHongzhen Tian, Shucheng Wang, Minggang Wang, et al.Journal of Molecular Graphics & Modelling|August 20, 2026
NO3-initiated degradation of 1,2,3-trimethylbenzene in the atmosphere: Mechanisms, kinetics and insightsCen Yao, Meilian Zhao, Yuxi Sun, et al.Journal of Molecular Graphics & Modelling|August 20, 2026
Closed-form connection-number-based topological indices for porphyrazine and tetrakis-porphyrazine networksMuhammad Mudassar Hassan, Abu Bakkar, Xiang-Feng PanJournal of Molecular Graphics & Modelling|September 5, 2026
SilicoXplore: An integrated cloud platform coupling machine learning with physics-based modelling for end-to-end drug discovery, applied to the computational prioritisation of putative New Delhi metallo-β-lactamase-1 bindersParth Mangal, Omkar Shinde, Sonali Chikhale, et al.Journal of Molecular Graphics & Modelling|September 4, 2026
Thermodynamics of solvent competition in mixed carbonate lithium-ion solvation: A DFT study of Li+(EC)4-n(DMC)n complexesBruce M PrinceJournal of Molecular Graphics & Modelling|July 28, 2026
Integrated virtual screening and molecular dynamics reveal novel Maraviroc analogues as optimized CCR5 entry inhibitors for HIV-1Lucas Mocellin Goulart, Danillo Oliveira Della Senta, Darling de Andrade Lourenço, et al.Pageof 408