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Journal of Molecular Graphics & Modelling|September 23, 2021
dockECR: Open consensus docking and ranking protocol for virtual screening of small moleculesRodrigo Ochoa, Karen Palacio-Rodriguez, Camila M Clemente, et al.Journal of Molecular Graphics & Modelling|September 25, 2021
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studiesWei Bu Wang, Yu Liang, Yu Qin Jin, et al.Journal of Molecular Graphics & Modelling|September 25, 2021
QSAR-guided pharmacophoric modeling reveals important structural requirements for Polo kinase 1 (Plk1) inhibitorsRand Shahin, Nabil N Al-Hashimi, Nour El-Huda Daoud, et al.Journal of Molecular Graphics & Modelling|May 2, 2022
How Epstein-Barr virus envelope glycoprotein gp350 tricks the CR2? A molecular dynamics studyElif Naz Bingöl, Ilgaz Taştekil, Cansu Yay, et al.Journal of Molecular Graphics & Modelling|July 11, 2022
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3Xin Wang, Jing Shuai, Yijin Kong, et al.Journal of Molecular Graphics & Modelling|July 11, 2022
Structural fractal analysis of the active sites of acetylcholinesterase from various organismsVeniamin Grigorev, Oleg Tinkov, Ludmila Grigoreva, et al.Journal of Molecular Graphics & Modelling|July 17, 2022
Effects of oxidizing molecules on the thermal decomposition of TTDO by ab initio molecular dynamics simulationsJincheng Ji, Weihua ZhuJournal of Molecular Graphics & Modelling|July 21, 2022
Molecular dynamics simulation of drug delivery across the cell membrane by applying gold nanoparticle carrier: Flutamide as hydrophobic and glutathione as hydrophilic drugs as the case studiesNafiseh Farhadian, Malihe Samadi Kazemi, Fatemeh Moosavi Baigi, et al.Journal of Molecular Graphics & Modelling|April 24, 2022
Random walks in a free energy landscape combining augmented molecular dynamics simulations with a dynamic graph neural network modelHiqmet KamberajJournal of Molecular Graphics & Modelling|April 22, 2022
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concernNabanita Mandal, Aditya K Padhi, Soumya Lipsa RathPageof 400