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Journal of Molecular Graphics & Modelling|July 18, 2016
Simulation of coupled folding and binding of an intrinsically disordered protein in explicit solvent with metadynamicsMengzhi Han, Ji Xu, Ying Ren, et al.Journal of Molecular Graphics & Modelling|September 5, 2025
Identification of potential alternatives for isoniazid: An in silico molecular dynamics studyAman Yadav, Yasha HasijaJournal of Molecular Graphics & Modelling|September 5, 2025
Diosgenin reduces β-sheet content in mutated α-syn aggregation: Insights from conformational dynamics at intracellular and extracellular neuronal salt concentrationsNandeshwar, Umakanta TripathyJournal of Molecular Graphics & Modelling|July 25, 2016
Perspectives for the structure-based design of acetylcholinesterase reactivatorsRodrigo Ochoa, Carlos A Rodriguez, Andres F ZuluagaJournal of Molecular Graphics & Modelling|August 29, 2025
First-principles study of lead-free Na2TmAgCl6 and Na2TmCuCl6 double halide perovskites for photovoltaic and thermoelectric applicationsAyesha Awais, Zia Ur Rehman, Maleeha Shafiq, et al.Journal of Molecular Graphics & Modelling|August 29, 2025
Revealing drug interactions: A computational study of non-P450 metabolizing enzymesMuslum YildizJournal of Molecular Graphics & Modelling|May 25, 2021
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical responseSaima Khan, Mazhar Amjad Gilani, Sajida Munsif, et al.Journal of Molecular Graphics & Modelling|May 14, 2021
Influence of interface structure in redox and optical properties of thio and seleno-Ureidopeptide functionalized bimetallic gold nanocluster: DFT studyDivya Maldepalli Govindachar, Ganga PeriyasamyJournal of Molecular Graphics & Modelling|August 8, 2021
Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulationsNandan Kumar, G Narahari SastryJournal of Molecular Graphics & Modelling|August 9, 2021
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteriesL A De Souza, G Monteiro de Castro, L F Marques, et al.Pageof 408