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Journal of Molecular Graphics & Modelling|May 28, 2021
Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer treatmentAmmar D Elmezayen, Anas Al-Obaidi, Kemal YelekçiJournal of Molecular Graphics & Modelling|June 17, 2022
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics studyDanish Khan, Jyoti Kuntail, Indrajit SinhaJournal of Molecular Graphics & Modelling|June 18, 2022
Theoretical studies on 2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine and 1,1-diamino-2,2-Dinitroethylene blending systemJun Li, Tao Zhou, Jing Chen, et al.Journal of Molecular Graphics & Modelling|September 16, 2020
In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosusNecla Birgul Iyison, Merve Gizem Sinmaz, Burcin Duan Sahbaz, et al.Journal of Molecular Graphics & Modelling|September 16, 2020
Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluentsBilal Ahmad Farooqi, Muhammad Yar, Ayesha Ashraf, et al.Journal of Molecular Graphics & Modelling|April 3, 2020
Assessment of the conformational profile of bombesin by computational methodsAbel Valverde, Patricia Gomez-Gutierrez, Juan J PerezJournal of Molecular Graphics & Modelling|September 14, 2020
Interaction of the maturation protein of the bacteriophage MS2 and the sex pilus of the Escherichia coli F plasmidTimothy J Spankie, Alexe L Haywood, Tania Dottorini, et al.Journal of Molecular Graphics & Modelling|September 1, 2020
Equation of state modeling and force field-based molecular dynamics simulations of supercritical polyethylene + hexane + ethylene systemsMoeed Shahamat, Alejandro D ReyJournal of Molecular Graphics & Modelling|September 22, 2020
QSAR models for the fumigant activity prediction of essential oilsPablo R Duchowicz, Daniel O Bennardi, Erlinda V Ortiz, et al.Journal of Molecular Graphics & Modelling|September 23, 2020
A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated grapheneJogender, Bharti Badhani, Mandeep, et al.Pageof 400