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Journal of Molecular Graphics & Modelling|October 23, 2023
Electron regulation and gas-sensitivity analysis of hBN-Graphene lateral heterojunctions--First principle studyPengcheng Zhu, Xingbin Zhang, Shufen Wang, et al.Journal of Molecular Graphics & Modelling|October 6, 2023
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analysesSoumya Mitra, Subhadas Chatterjee, Shobhan Bose, et al.Journal of Molecular Graphics & Modelling|October 5, 2023
Integrated virtual screening and MD simulation approaches toward discovering potential inhibitors for targeting BRPF1 bromodomain in hepatocellular carcinomaSoumen Barman, Ishita Bardhan, Jyotirmayee Padhan, et al.Journal of Molecular Graphics & Modelling|September 18, 2023
Influence of structural characteristics on the binding of synthetic cannabinoids from the JWH family to the CB1 receptor: A computational studyKrishna Chaturvedi, Caroline S Anthony, Pankaj Pandey, et al.Journal of Molecular Graphics & Modelling|July 16, 2023
Identification of novel compounds against Acinetobacter baumannii 3-oxoacyl-[acyl-carrier-protein] synthase I (FabB) via comprehensive structure-based computational approachesEsra Albayrak, Sinem Koçer, Ozal MutluJournal of Molecular Graphics & Modelling|July 9, 2023
The role of glycerol-water mixtures in the stability of FKBP12-rapalog-FRB complexesJoshua Jener D Lopez, Jokent T Gaza, Ricky B NellasJournal of Molecular Graphics & Modelling|July 3, 2023
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trappingHitler Louis, Kelechi Chukwuemeka, Ernest C Agwamba, et al.Journal of Molecular Graphics & Modelling|June 23, 2023
DFT study of mercury adsorption on Al2O3 with presence of HClAo Shen, Xiaoshuo Liu, Haiyang Li, et al.Journal of Molecular Graphics & Modelling|June 13, 2023
Band edges positions prediction of the of Ag nanocluster-decorated titania surfaces and their relationship to NO and NO2 interaction from first-principles calculationsCecilia I N Morgade, Ana B Schvval, Griselda García, et al.Journal of Molecular Graphics & Modelling|June 22, 2023
Effect of CNT over structural properties of SAPO-34 in MTO process: Experimental and molecular simulation studiesSaeedeh Soheili, Ali Nakhaei Pour, Ali Mohammadi, et al.Pageof 408