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Journal of Molecular Modeling|February 5, 2021
Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine moleculesMarco Aurélio Souza Oliveira, Roberta Siqueira Soldaini Oliveira, Itamar BorgesJournal of Molecular Modeling|February 6, 2021
Structure prediction, molecular simulations of RmlD from Mycobacterium tuberculosis, and interaction studies of Rhodanine derivatives for anti-tuberculosis activityHarathi N, Sreenivasa Reddy P, Mounica Sura, et al.Journal of Molecular Modeling|February 21, 2021
Importance of substituents in ring opening: a DFT study on a model reaction of thiazole to thioamideXue Bai, Dan Qin, Lijun YangJournal of Molecular Modeling|February 22, 2021
Identifying selective agonists targeting LXRβ from terpene compounds of alismatis rhizomaChuanjiong Lin, Jianzong Li, Chuanfang Wu, et al.Journal of Molecular Modeling|February 17, 2017
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case studyJerome Cuny, Kseniia Korchagina, Chemseddine Menakbi, et al.Journal of Molecular Modeling|February 17, 2017
Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic levelHongxia Zhao, Jiaping Liu, Qianping Ran, et al.Journal of Molecular Modeling|March 15, 2017
Investigation of the morphological transition of a phospholipid bilayer membrane in an external electric field via molecular dynamics simulationZhe Kong, Hongbo Wang, Lijun Liang, et al.Journal of Molecular Modeling|March 15, 2017
Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3-9) and their anionsLiyuan Hou, Jucai Yang, Yuming LiuJournal of Molecular Modeling|March 18, 2017
Molecular dynamics simulations of the first charge of a Li-ion-Si-anode nanobatteryDiego E Galvez-Aranda, Victor Ponce, Jorge M SeminarioJournal of Molecular Modeling|February 20, 2017
Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitorsFabian E Olazarán, Carlos A García-Pérez, Debasish Bandyopadhyay, et al.Pageof 697