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Journal of Molecular Graphics & Modelling|September 22, 2022
Experimental and theoretical study of the physicochemical properties of the novel imidazole-based eutectic solventFarouq S Mjalli, Mehdi Shakourian-Fard, Ganesh Kamath, et al.Journal of Molecular Graphics & Modelling|October 15, 2022
New task-specific ionic liquids based on phenyl diazenyl methyl pyridinium cation: Energetic, electronic and optical properties exploration based on DFT calculationsBehzad Khalili, Maryam Moosavi, Khatereh GhauriJournal of Molecular Graphics & Modelling|October 2, 2022
Surface wettability of various phases of titania thin films: Atomic-scale simulation studiesPeng Zhu, Davoud Dastan, Lin Liu, et al.Journal of Molecular Graphics & Modelling|September 11, 2022
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterialsFatemeh Molaei, Bahareh NojabaeiJournal of Molecular Graphics & Modelling|September 18, 2022
Investigation of the elastic constants of perfect and imperfect carbon nanocones using an adequate nonlinear atomic finite element modelAbdellah Reguieg Yssaad, Baghdad Krour, Mohamed Atif Benatta, et al.Journal of Molecular Graphics & Modelling|September 5, 2022
PIPs from Fragaria vesca: A structural analysis of native and mutated proteinRodríguez-Cabello Francisca, Moya-León M Alejandra, Arévalo Bárbara, et al.Journal of Molecular Graphics & Modelling|September 5, 2022
Computational investigation of potent inhibitors against SARS-CoV-2 2'-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and binding free energy calculationsLiying Shi, Zeyu Wen, Yu Song, et al.Journal of Molecular Graphics & Modelling|October 23, 2021
Predicting novel drug candidates against Covid-19 using generative deep neural networksSanthosh Amilpur, Raju BhukyaJournal of Molecular Graphics & Modelling|October 23, 2021
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesteraseThankhoe A Rants'o, C Johan van der Westhuizen, Robyn L van ZylJournal of Molecular Graphics & Modelling|October 23, 2021
A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)Hossein Nourmohamadi, Mehdi D Esrafili, Valeh AghazadehPageof 408