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Journal of Molecular Graphics & Modelling|December 10, 2021
Parallel-slipped π-π electron-donor-acceptor in adsorption process: Molecular dynamics simulationZhen Chen, Wei Ma, Guang Lu, et al.Journal of Molecular Graphics & Modelling|March 21, 2021
Screening of small molecule libraries using combined text mining, ligand- and target-driven based approaches for identification of novel granzyme H inhibitorsSaima Ikram, Fawad Ahmad, Jamshaid Ahmad, et al.Journal of Molecular Graphics & Modelling|November 19, 2021
Conformational insights into the C-terminal mutations of human rhodopsin in retinitispigmentosaFrancesca Picarazzi, Fabrizio Manetti, Valeria Marigo, et al.Journal of Molecular Graphics & Modelling|September 1, 2022
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT studyRathab Abbass, Hussein Humedy Chlib Alkaaby, Zainab Jawad Kadhim, et al.Journal of Molecular Graphics & Modelling|January 12, 2022
Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicaseBryan A Raubenolt, Naeyma N Islam, Christoper M Summa, et al.Journal of Molecular Graphics & Modelling|November 27, 2021
In-silico design of peptides for inhibition of HLA-A*03-KLIETYFSK complex as a new drug design for treatment of multiples sclerosis diseaseZahra Ghobadi, Karim Mahnam, Mostafa Shakhsi-NiaeiJournal of Molecular Graphics & Modelling|March 22, 2021
Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon - A first-principles analysisV Nagarajan, R ChandiramouliJournal of Molecular Graphics & Modelling|March 22, 2021
Understanding the effect of the MFI framework on the mechanism and kinetics of direct CH3COOH formation from the Co-activation of CO2 and CH4Nasir Shahzad, Basharat KhanJournal of Molecular Graphics & Modelling|March 25, 2021
Relating molecular descriptors to frontier orbital energy levels, singlet and triplet excited states of fused tricyclics using machine learningKai Lin Woon, Zhao Xian Chong, Azhar Ariffin, et al.Journal of Molecular Graphics & Modelling|December 3, 2021
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigationM Eghbalian, R Ansari, S HaghighiPageof 406