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Journal of Molecular Graphics & Modelling|February 18, 2022
Molecular design of benzo[c][1,2,5]thiadiazole or thieno[3,4-d]pyridazine-based auxiliary acceptors through different anchoring groups in D-π-A-A framework: A DFT/TD-DFT studyLala Adetia Marlina, Winarto Haryadi, Rathawat Daengngern, et al.Journal of Molecular Graphics & Modelling|October 4, 2021
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antiviralsYusuf Şimşek, Sahra Setenay Baran, Belma AslımJournal of Molecular Graphics & Modelling|June 24, 2019
Theoretical investigation of oxidation of NO (NO + ½ O2 → NO2) on surfaces of nickel-doped nanocages (Ni-C60 and Ni-B30N30)Hongbo Niu, Liwei Sun, Yulan Xu, et al.Journal of Molecular Graphics & Modelling|February 20, 2022
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins B, L, K, S and VK K Bojarski, J Sage, G Lalmanach, et al.Journal of Molecular Graphics & Modelling|June 15, 2019
Erythromycin, Cethromycin and Solithromycin display similar binding affinities to the E. coli's ribosome: A molecular simulation studyHoang Linh Nguyen, Pham Hong An, Nguyen Quoc Thai, et al.Journal of Molecular Graphics & Modelling|June 4, 2019
Discovery of new JNK3 inhibitory chemotypes via QSAR-Guided selection of docking-based pharmacophores and comparison with other structure-based pharmacophore modeling methodsGhada Omar Tuffaha, Ma'mon M Hatmal, Mutasem O TahaJournal of Molecular Graphics & Modelling|June 11, 2019
Free enzyme dynamics of CmaA3 and CmaA2 cyclopropane mycolic acid synthases from Mycobacterium tuberculosis: Insights into residues with potential significance in cyclopropanationDavid Annaraj P, Priyadarsini Kadirvel, Ahalyaa Subramanian, et al.Journal of Molecular Graphics & Modelling|July 7, 2019
Systematic profiling of clinical missence mutation effects on the intermolecular interaction between human growth hormone and its receptor in isolated growth hormone deficiencyHui Liu, Liangpu Xu, Hailong Huang, et al.Journal of Molecular Graphics & Modelling|May 15, 2019
Pressure-induced structure, vibrational properties, and initial decomposition mechanisms of δ-HMX crystal: A periodic DFT studyXiaowei Wu, Zhichao Liu, Guangfu Ji, et al.Journal of Molecular Graphics & Modelling|May 19, 2019
Electric field assisted activation of CO2 over P-doped graphene: A DFT studyMehdi D EsrafiliPageof 408