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Journal of Molecular Modeling|June 10, 2017
Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studiesNyiang Kennet Nkungli, Julius Numbonui GhogomuJournal of Molecular Modeling|April 26, 2017
Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approachesXueping Hu, Jin Xie, Song Hu, et al.Journal of Molecular Modeling|April 30, 2017
Optical and electronic structure description of metal-doped phthalocyaninesLuciano Almeida Leal, Wiliam Ferreira da Cunha, Luiz Antonio Ribeiro Junior, et al.Journal of Molecular Modeling|April 27, 2018
Self-assembly of single-wall carbon nanotubes during the cooling process of hot carbon gasYushi Wen, Ke Zheng, Xinping Long, et al.Journal of Molecular Modeling|April 28, 2018
Insight into the molecular mechanism of the sulfur oxidation process by reverse sulfite reductase (rSiR) from sulfur oxidizer Allochromatium vinosumSemanti Ghosh, Angshuman BagchiJournal of Molecular Modeling|July 4, 2018
A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energiesRogério Custodio, Guilherme de Souza Tavares de Morais, Maurício Gustavo RodriguesJournal of Molecular Modeling|July 1, 2018
GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactionsGuilherme Colherinhas, Eudes Eterno Fileti, Thaciana MalaspinaJournal of Molecular Modeling|July 5, 2018
Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycinKatarzyna Kulczycka-Mierzejewska, Joanna Sadlej, Joanna TrylskaJournal of Molecular Modeling|July 6, 2018
A computational study on the endohedral alkali metal and ion B40 nanoclusterZahra Rostami, Fatemeh FiroznasabJournal of Molecular Modeling|July 11, 2018
Reactivity of pyrazole derivatives with halomethanes: A DFT theoretical studyMonia Chebbi, Youssef ArfaouiPageof 699