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Journal of Molecular Graphics & Modelling|June 6, 2021
Triazole based isatin derivatives as potential inhibitor of key cancer promoting kinases- insight from electronic structure, docking and molecular dynamics simulationsSuvankar Ghosh, T Atchuta Ramarao, Pralok K Samanta, et al.Journal of Molecular Graphics & Modelling|June 22, 2021
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticleSi-Yu Wang, Dan Lv, Zhen-Yu Liu, et al.Journal of Molecular Graphics & Modelling|June 26, 2021
In silico study of levodopa in hydrated lipid bilayers at the atomistic levelGrigorios Megariotis, Nikolaos Romanos, Aggelos Avramopoulos, et al.Journal of Molecular Graphics & Modelling|December 21, 2022
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid β42 monomerUnmesh D Chowdhury, Insha Malayil, B L BhargavaJournal of Molecular Graphics & Modelling|June 6, 2022
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes - A first-principles studyM S Jyothi, V Nagarajan, R ChandiramouliJournal of Molecular Graphics & Modelling|June 7, 2022
Effect of the R126C mutation on the structure and function of the glucose transporter GLUT1: A molecular dynamics simulation studyXiaoliu Liu, Luguang Liang, Bodeng Wu, et al.Journal of Molecular Graphics & Modelling|May 7, 2022
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT studyAlvina Rasool, Saba Zahid, Nada Alfryyan, et al.Journal of Molecular Graphics & Modelling|May 8, 2022
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response?Shabbir MuhammadJournal of Molecular Graphics & Modelling|June 8, 2022
A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivityMousa Soleymani, Saeedreza EmamianJournal of Molecular Graphics & Modelling|June 28, 2022
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptorsGuang-Yang Cui, Jian-Wei Zou, Jia Chen, et al.Pageof 400