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Journal of Molecular Graphics & Modelling|September 16, 2019
Evaluation of nonlinear optical properties from molecular descriptors of benzimidazole metal complexes by principal component analysisP A Praveen, R Ramesh BabuJournal of Molecular Graphics & Modelling|September 9, 2019
Amino-carboxamide benzothiazoles as potential LSD1 hit inhibitors. Part I: Computational fragment-based drug designSoraya Alnabulsi, Enas A Al-Hurani, Nizar A Al-Shar'i, et al.Journal of Molecular Graphics & Modelling|September 9, 2019
Role of backbones on the interaction of metal ions with deoxyribonucleic acid and peptide nucleic acid: A DFT studySurjit Bhai, Bishwajit GangulyJournal of Molecular Graphics & Modelling|August 12, 2019
Deciphering the structural basis for glucocorticoid resistance caused by missense mutations in the ligand binding domain of glucocorticoid receptorL L S Monteiro, O L Franco, S A Alencar, et al.Journal of Molecular Graphics & Modelling|October 4, 2019
FRSite: Protein drug binding site prediction based on faster R-CNNMingjian Jiang, Zhiqiang Wei, Shugang Zhang, et al.Journal of Molecular Graphics & Modelling|October 8, 2019
Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P1 receptor agonistsAli Akbar Alizadeh, Behzad Jafari, Siavoush DastmalchiJournal of Molecular Graphics & Modelling|January 19, 2021
Electronic and optical properties of Te-doped GaN monolayer before and after adsorption of dimethylmercury - DFT+U/TDDFT & DFT-D2 methodsYadollah Safaei Ardakani, Mahmood MoradiJournal of Molecular Graphics & Modelling|January 14, 2021
Research of weak interaction between water and different monolayer graphene systemsShixun Sun, Jiaming Song, Naiyu Cui, et al.Journal of Molecular Graphics & Modelling|January 14, 2021
Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculationsOhoud S Al-Qurashi, Abdesslem Jedidi, Nuha WazzanJournal of Molecular Graphics & Modelling|July 29, 2019
Structural, electronic and thermal properties of AlxGa1-xAs ternary alloys: Insights from DFT studyO Nemiri, F Oumelaz, A Boumaza, et al.Pageof 408