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Journal of Molecular Graphics & Modelling|December 29, 2020
DFT study of cyclic glycine-alanine dipeptide binding to gold nanoclustersMohamed Taha, H R Abd El-Mageed, Ming-Jer LeeJournal of Molecular Graphics & Modelling|July 10, 2021
Computational evidence of new putative allosteric sites in the acetylcholinesterase receptorBehnaz Moghadam, Mitra Ashouri, Hossein Roohi, et al.Journal of Molecular Graphics & Modelling|December 17, 2020
Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivativesDiana L Nossa González, Jovanny A Gómez Castaño, Wilson E Rozo Núñez, et al.Journal of Molecular Graphics & Modelling|December 17, 2020
Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA studyMohsen SargolzaeiJournal of Molecular Graphics & Modelling|November 27, 2020
Design a synthetic glucose receptor using computational intelligence approachRajesh Kondabala, Vijay Kumar, Amjad AliJournal of Molecular Graphics & Modelling|November 28, 2020
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approachAdnan Ali Khan, Rashid Ahmad, Iftikhar Ahmad, et al.Journal of Molecular Graphics & Modelling|November 28, 2020
Computational modeling and small-angle X-ray scattering based structure analysis and identifying ligand cleavage mechanism by processive endocellulase of family 9 glycoside hydrolase (HtGH9) from Hungateiclostridium thermocellum ATCC 27405Krishan Kumar, Shubha Singh, Kedar Sharma, et al.Journal of Molecular Graphics & Modelling|June 24, 2021
Graph convolutional network approach to investigate potential selective Limk1 inhibitorsWeihe Zhong, Lu Zhao, Ziduo Yang, et al.Journal of Molecular Graphics & Modelling|January 7, 2023
Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulationsSebastian Brickel, Andrey O Demkiv, Rory M Crean, et al.Journal of Molecular Graphics & Modelling|December 30, 2022
SuHAN: Substructural hierarchical attention network for molecular representationTao Ren, Haodong Zhang, Yang Shi, et al.Pageof 407