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Journal of Molecular Graphics & Modelling|January 22, 2019
Investigation of novel chemical scaffolds targeting prolyl oligopeptidase for neurological therapeuticsRaj Kumar, Saravanan Parameswaran, Rohit Bavi, et al.Journal of Molecular Graphics & Modelling|January 12, 2019
The bis-dimethylfluoreneaniline organic dye sensitizers for solar cells: A theoretical study and designCai-Rong Zhang, Yang Zhang, Xing-Yu Li, et al.Journal of Molecular Graphics & Modelling|January 8, 2019
Adsorption and encapsulation of the drug doxorubicin on covalent functionalized carbon nanotubes: A scrutinized study by using molecular dynamics simulation and quantum mechanics calculationAzadeh Kordzadeh, Sepideh Amjad-Iranagh, Mahdi Zarif, et al.Journal of Molecular Graphics & Modelling|December 4, 2018
Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysisSheenu Abbat, Chaitanya K Jaladanki, Prasad V BharatamJournal of Molecular Graphics & Modelling|December 7, 2018
In silico Leishmania proteome mining applied to identify drug target potential to be used to treat against visceral and tegumentary leishmaniasisMiguel A Chávez-Fumagalli, Daniela P Lage, Grasiele S V Tavares, et al.Journal of Molecular Graphics & Modelling|December 4, 2018
A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical propertiesChin-Hung Lai, Shabbir Muhammad, Abdullah G Al-Sehemi, et al.Journal of Molecular Graphics & Modelling|November 28, 2018
A molecular modelling study of the effects of pivalate ligand substitutions on the magnetic properties of chromium-wheels host complexesMotahare Sadeghi Googheri, Mohammad Reza Abolhassani, Mahmoud MirzaeiJournal of Molecular Graphics & Modelling|December 15, 2019
A platform for target prediction of phenotypic screening hit moleculesNadine Homeyer, Ruud van Deursen, Bernardo Ochoa-Montaño, et al.Journal of Molecular Graphics & Modelling|January 24, 2020
CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT studyNafiseh Mohammadi-Rad, Mehdi D Esrafili, Jaber Jahanbin SardroodiJournal of Molecular Graphics & Modelling|January 25, 2020
Elucidating the Effect of Static Electric Field on Amyloid Beta 1-42 Supramolecular AssemblyS Muscat, F Stojceski, A DananiPageof 400