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ab initio calculation article 14 unclassified drug 12 nonhuman 10 hydrogen bond 8 Models, Molecular 6 cyclopeptide 6 molecular interaction 6 nuclear magnetic resonance spectroscopy 6 protein conformation 6 protein structure 6 quantum mechanics 6 Amanita phalloides 4 Article 4 Molecules 4 Protein Structure, Tertiary 4 X ray crystallography 4 carbon nuclear magnetic resonance 4 chemical reaction 4 conference paper 4 conformational transition 4 controlled study 4 drug conformation 4 drug structure 4 electronics 4 empiricism 4 energy 4 fungal protein 4 hydrophobicity 4 molecular model 4