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Journal of Molecular Modeling|April 7, 2025
Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulationsNajeeb Ullah, Amir Karim, Muhammad Iqbal, et al.Journal of Molecular Modeling|April 7, 2025
Theoretical study on the structures and properties of neutral and anionic molecular clusters Y6Sn0/- (n = 1-12)Xinchun Wu, Jucai Yang, Yaqing Chen, et al.Journal of Molecular Modeling|April 28, 2025
Theoretical study of 2D cancer drug nanocarriers based on calcium chlorideWalid Iken, Hayat El Ouafy, Mouna Aamor, et al.Journal of Molecular Modeling|April 29, 2025
Theoretical investigation of naphthodithiophene diimide derivatives as fluorescent sensors for 2,4,6-trinitrophenol detectionLeixing Luo, Mingxuan Dang, Xiaoming Song, et al.Journal of Molecular Modeling|April 23, 2025
Kinetic and thermodynamic models for the formation of furan in thermally processed foods: A theoretical and computational studyPeter N Nelson, Willem H MulderJournal of Molecular Modeling|June 13, 2025
Coherent electron transport in poly(p-phenylene)Yukihito MatsuuraJournal of Molecular Modeling|May 19, 2025
A constant pH molecular dynamics and experimental study on the effect of different pH on the structure of urease from Sporosarcina pasteuriiYifei Zheng, Lingling Wu, Qiucai Zhang, et al.Journal of Molecular Modeling|May 21, 2025
The α/β3 complex of human voltage-gated sodium channel hNav1.7 to study mechanistic differences in presence and absence of auxiliary subunit β3Jordan Edilberto Ruiz-Castelan, Fernando Villa-Díaz, María Eugenia Castro, et al.Journal of Molecular Modeling|May 21, 2025
Synergistic in silico exploration of some pyrazole-based potential anticancer agents: a DFT, molecular docking, and molecular dynamics studyPratyashee Barukial, Rajib Nandi, Nipu Kumar Das, et al.Journal of Molecular Modeling|May 21, 2025
Unraveling the influence mechanisms of different substituents on the chemical activity of N-heterocyclic phosphines via theoretical calculationsYilei ChenPageof 697