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Journal of Molecular Modeling|August 25, 2025
Harnessing AI-driven reverse docking in drug discovery: a comprehensive review of opportunities, challenges, and emerging trendsOlanrewaju Ayodeji Durojaye, Sm Faysal Bellah, Henrietta Onyinye Uzoeto, et al.Journal of Molecular Modeling|May 25, 2015
Small copper-doped silicon clusters CuSin (n = 4-10) and their anions: structures, thermochemistry, and electron affinitiesLin Lin, Jucai YangJournal of Molecular Modeling|May 11, 2015
The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysisA Tapia, C Villanueva, R Peón-Escalante, et al.Journal of Molecular Modeling|May 20, 2015
Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in waterMeena Devi JJournal of Molecular Modeling|May 22, 2015
Benchmark studies of UV-vis spectra simulation for cinnamates with UV filter profileRicardo D'A Garcia, Vinícius G Maltarollo, Káthia M Honório, et al.Journal of Molecular Modeling|May 23, 2015
Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2(+) cationic dimer: one-face dehydrogenation versus flip dehydrogenationJun Ma, Rong Li, Xi-long Ma, et al.Journal of Molecular Modeling|May 29, 2015
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptorsAlejandro Morales-Bayuelo, Ricardo A Matute, Julio CaballeroJournal of Molecular Modeling|May 8, 2020
Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalystsAleksandra Roznowska, Karol Dyduch, Bun Yeoul Lee, et al.Journal of Molecular Modeling|April 22, 2020
Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12Kosar Khajeh, Habib Aminfar, Yoshihiro Masuda, et al.Journal of Molecular Modeling|April 26, 2020
Density functional prediction of non cubic isomers of cubane and nitrated cubanesFrank J OwensPageof 693