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Journal of Molecular Graphics & Modelling|March 18, 2026
Computational insights into the allosteric modulation of E. coli type 1 fimbriae by curcumin: FimH, FimG, FimF, FimA, FimD through docking, dynamics, DFT, MMGBSA analysisAkash Jayaraman, Ramesh Venkatachalapathy, Kruthika Prakash, et al.Journal of Molecular Graphics & Modelling|March 21, 2026
Molecular insights into SEN177 binding to human glutaminyl cyclase: a combined MD and DFT studyJingjing Li, Haolin Zhang, Xinyu Zhou, et al.Journal of Molecular Graphics & Modelling|April 4, 2026
Tunable electronic landscape in covalently linked dimer graphene architectures: Heteroatom engineering for selective monitoring and capture of toxic gasesGhadah M Al-Senani, Manal M Alkhamisi, Mahmoud A S Sakr, et al.Journal of Molecular Graphics & Modelling|June 3, 2026
DFT study on interaction of anticancer drugs with Pd2L4 metallo-organic cage carrierMahnoor Ehsan, Muhammad Aetizaz, Maria Maqbool, et al.Journal of Molecular Graphics & Modelling|June 10, 2026
Theoretical end-cap tailoring of tripodal triazatruxene-based hole transport materials toward enhanced perovskite solar cell performanceAhmed Waseem, Sidra Manzoor, Javed IqbalJournal of Molecular Graphics & Modelling|October 14, 2021
Exploring the factors that affect the themostability of barley limit dextrinase - Inhibitor complexJuan Du, Shumin Hu, Jianjun Dong, et al.Journal of Molecular Graphics & Modelling|May 21, 2021
Multiple dimerizing motifs at different locations modulate the dimerization of the syndecan transmembrane domainsJialin Chen, Fengli Wang, Chengzhi He, et al.Journal of Molecular Graphics & Modelling|February 5, 2022
Tuning the resonance-assisted hydrogen bond (RAHB) of malonaldehyde using π-conjugated substituents and presentation of its energy decompositionPouya Karimi, Mahmood SanchooliJournal of Molecular Graphics & Modelling|June 21, 2023
Compression-induced hexa-to-tetra phase transition of confined germaneneLe Nhu Ngoc, Hang T T Nguyen, Vo Van Hoang, et al.Journal of Molecular Graphics & Modelling|June 18, 2023
Exploring the interactions of antihistamine with retinoic acid receptor beta (RARB) by molecular dynamics simulations and genome-wide meta-analysisMinjae J Kim, Vishnutheertha Kulkarni, Micah A Goode, et al.Pageof 407