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Journal of Molecular Graphics & Modelling|October 8, 2026
Gaussian accelerated molecular dynamics simulations reveal inhibitor-dependent loop dynamics in aminopeptidase NShuang Yu, Jinhong Wang, Yi Zhao, et al.Journal of Molecular Graphics & Modelling|October 23, 2026
Evaluating FoldX 5.1 for MAVISp stability data collectionAngeliki Vliora, Matteo Tiberti, Elena PapaleoJournal of Molecular Graphics & Modelling|October 24, 2026
A proteome-scale reverse screening approach reveals multi-target interactions of anthraquinone derivatives in cancer-related pathwaysFaezeh Ramezani Pastaky, Hassan Hassani Kumleh, Seyed Shahriar Arab, et al.Journal of Molecular Graphics & Modelling|October 22, 2026
Pressure-induced structural, vibrational and electronic evolution of ε-CL-20:A periodic DFT studyJincheng Ji, Yonghua Yu, Yu Qiu, et al.Journal of Molecular Graphics & Modelling|November 7, 2026
Computational investigation of CO2 activation on pristine and Al/Si-doped Ga12N12 and Ga12P12 nanoclustersDeepa Thakur, Abhishek K MishraJournal of Molecular Graphics & Modelling|November 9, 2026
DFT and TD-DFT investigation of metal-decorated borazine as molecular sensors for acetohydrazide: Energetic, electronic, NBO, QTAIM, and NCI-RDG insightsYassine Riadi, Mohammed H Geesi, Abdulaziz Alanazi, et al.Pageof 408