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Journal of Molecular Graphics & Modelling|August 4, 2023
Theoretical study on efficient HF gas sensing by functionalized, decorated, and doped nanocone strategySubhash Chandra, Yaser Yasin, Omid Pouralimardan, et al.Journal of Molecular Graphics & Modelling|August 22, 2023
N-substituting perturbation on the interaction affinity and recognition specificity between rheumatic immune-related Abl SH3 domain and its peptoid ligandsXiaomin Tang, Jingjin Chen, Jiahui Cai, et al.Journal of Molecular Graphics & Modelling|August 26, 2023
Insight on the structural, electronic and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applicationsBabar Ali, Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, et al.Journal of Molecular Graphics & Modelling|August 19, 2023
EpiMed Coronabank Chemical Collection: Compound selection, ADMET analysis, and utilisation in the context of potential SARS-CoV-2 antiviralsEleni Pitsillou, Raymond C Beh, Julia J Liang, et al.Journal of Molecular Graphics & Modelling|August 15, 2023
Catalysis of the Nitroso-Diels-Alder cycloaddition reaction between CH3N=O and cis-1,3-butadiene by pnictogen bonding, a theoretical studyFereshteh Yaghoobi, Sadegh SalehzadehJournal of Molecular Graphics & Modelling|August 16, 2023
The influence of the hydrogen-bond network on the structure and dynamics of the RAPRKKG heptapeptide and its mutantsNedjoua DriciJournal of Molecular Graphics & Modelling|August 14, 2023
Influence of dexamethasone on the interaction between glucocorticoid receptor and SOX9: A molecular dynamics studyFilip Stojceski, Antoine Buetti-Dinh, Martin J Stoddart, et al.Journal of Molecular Graphics & Modelling|July 31, 2023
Theoretical insights on the development of a 55-77 graphene sheet by embedding Agn=1-4 and Pdn=1-4 metal nanoclusters for efficient CO2 captureMohanapriya Subramani, Vinnarasi Saravanan, Akilesh Muralidharan, et al.Journal of Molecular Graphics & Modelling|October 21, 2023
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline: Addition of ∑g-3O2 and isomerization of peroxy radicalsMaryam Rashidiani, Ehsan Zahedi, Karim Zare, et al.Journal of Molecular Graphics & Modelling|October 23, 2023
Molecular dynamics study on the interaction of phosphorus building gypsum /surfactant compositesZhiqi Zhang, Zhong Tao, Yi Zhang, et al.Pageof 400