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Journal of Molecular Graphics & Modelling|December 4, 2018
Theoretical investigation on the low-energy isomer identification, structural evolution, stability, and electronic properties of Al10-xBex (x = 1-9) nanoalloysWei-Ming Sun, Xiao-Ling Zhang, Kai-Yun Pan, et al.Journal of Molecular Graphics & Modelling|December 28, 2013
Mechanism, kinetics and atmospheric fate of CF₃CH=CH₂, CF₃CF=CH₂, and CF₃CF=CF₂ by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methodsBalaganesh M, Rajakumar BJournal of Molecular Graphics & Modelling|November 2, 2013
Stepwise design of non-covalent wrapping of large diameter carbon nanotubes by peptidesXin Chen, Xiaohan Yu, Yafang Liu, et al.Journal of Molecular Graphics & Modelling|December 6, 2021
The role of temperature in the binding of the disordered epitope region of human thrombopoietin to antibody: A molecular dynamics simulations studyApoorva Badaya, Yellamraju U SasidharJournal 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-NiaeiPageof 400