Ab Initio Study of the Large Amplitude Motions of Various Monosubstituted Isotopologues of Methylamine (CH3-NH2) by Muneerah Mogren Al-Mogren, María Luisa Senent

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A DFT and TD-DFT study on emodin and purpurin and their functionalized molecules to produce promising organic semiconductor materials by Zemzem Ali, Sahar Abdalla, Elfatih A. Hassan, Yunusa Umar, Muneerah Mogren Al-Mogren

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QSAR modeling using the Gaussian process applied for a series of flavonoids as potential antioxidants by Samia Boudergua, Salah Belaidi, Muneerah Mogren AlMogren, Aouda Bounif, Mohamed Bakhouch, Samir Chtita

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Computational studies of pyrimidine derivatives as inhibitors of human σ1 receptor using 3D-QSAR analysis, molecular docking, ADMET properties and DFT investigation by Maroua Fattouche, Salah Belaidi, Mebarka Ouassaf, Samir Chtita, Muneerah Mogren Al-Mogren, Majdi Hochlaf

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Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2 by Mebarka Ouassaf, Salah Belaidi, Muneerah Mogren Al Mogren, Samir Chtita, Shafi Ullah Khan, Thet Thet Htar

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Molecular structure, drug likeness and QSAR modeling of 1,2-diazole derivatives as inhibitors of enoyl-acyl carrier protein reductase by Muneerah Mogren Al Mogren, Enfale Zerroug, Salah Belaidi, Ahlam BenAmor, Sarah Dhaif Allah Al Harbi

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SF₆ Negative Ion Formation in Charge Transfer Experiments by Sarvesh Kumar, Masamitsu Hoshino, Boutheïna Kerkeni, Gustavo García, Ghofrane Ouerfelli, Muneerah Mogren Al-Mogren, Paulo Limão-Vieira

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Combined 3D-QSAR, molecular docking, ADMET, and drug-likeness scoring of novel diaminodihydrotriazines as potential antimalarial agents by Nedjla Khelfa, Salah Belaidi, Oussama Abchir, Imane Yamari, Samir Chtita, Abdelouahid Samadi, Muneerah Mogren Al-Mogren, Majdi Hochlaf

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Integrating molecular modeling methods to study the interaction between Azinphos-methyl and gold nanomaterials for environmental applications by Oumaima Douass, Muneerah Mogren Al-Mogren, M'Hamed Touil, Samira Dalbouha, Moustapha Belmouden, Bousselham Samoudi, Santiago Sanchez-cortes

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ANN-QSAR, Molecular Docking, ADMET Predictions, and Molecular Dynamics Studies of Isothiazole Derivatives to Design New and Selective Inhibitors of HCV Polymerase NS5B by Maroua Fattouche, Salah Belaidi, Oussama Abchir, Walid Al-Shaar, Khaled Younes, Muneerah Mogren Al-Mogren, Samir Chtita, Fatima Soualmia, Majdi Hochlaf

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Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations by Samir Chtita, Salah Belaidi, Faizan Abul Qais, Mebarka Ouassaf, Muneerah Mogren AlMogren, Ateyah A. Al-Zahrani, Mohamed Bakhouch, Assia Belhassan, Hanane Zaki, Mohammed Bouachrine, Tahar Lakhlifi

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