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Journal of Molecular Modeling|June 22, 2018
A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculationsZeyu Liu, Li Zhang, Xian Wang, et al.Journal of Molecular Modeling|January 13, 2012
Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycleBrigitta Elsässer, Silvia Dohmeier-Fischer, Gregor FelsJournal of Molecular Modeling|August 4, 2026
Study of cross-linking conversion effect on mechanical and thermomechanical properties of h-BNNS reinforced epoxy nanocomposites part II: molecular dynamics simulation and experimental approachMithilesh K Dikshit, Neetu ChaudharyJournal of Molecular Modeling|June 5, 2026
Study on the optoelectronic properties of ZrS2/h-BN composite ceramics: improved ceramic designLing LiJournal of Molecular Modeling|July 18, 2026
Network toxicology-driven repurposing of metformin for hepatocellular carcinoma: insights from molecular docking and dynamics simulationsGong Wenqian, Zhang Wuguang, Zheng Kaifeng, et al.Journal of Molecular Modeling|July 23, 2026
Implicit solvent effects on the binding interactions of amines with CO2Jonathan de Brito Brum, José Walkimar de Mesquita Carneiro, Leonardo Moreira da CostaJournal of Molecular Modeling|August 7, 2026
Investigation of miscibility, acoustical parameters and molecular interactions in PVA-PVP polymer blends through viscosity, ultrasonic velocity, DFT, and molecular docking approachesPreeti Yadav, Indu Saxena, Divyanshi MishraJournal of Molecular Modeling|August 10, 2026
Comment on "Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties"Francisco M FernándezJournal of Molecular Modeling|August 12, 2026
Theoretical analysis on the structural, electronic, and intermolecular interaction features of the CL20/1-AMTN cocrystalZhu Simin, Zhang Han, Zhang Zhuqing, et al.Journal of Molecular Modeling|August 13, 2026
Molecular modeling and crystal structure analysis of the mixed-anion sodium copper selenite chloride Na2Cu8(SeO3)8Cl2Rumyana Yankova, Tsvetelina YotovaPageof 696