Оптимальность и точность компьютерных вычислений свободной энергии Гиббса гидратации молекул в континуальных моделях сольватации

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Шеповалов, К.М.; Маслова, О.А.; Безносюк, С.А.; Жуковский, М.С.; Жуковская, Т.М.;

  In this paper, computer simulations of dissolving some small organic molecules: methanol (CH3OH), ethanol (CH5OH), acetamide (H3CC(O)NH2), methanethiol (CH3SH), methylamine (CH3NH2), chloromethane (CH3Cl) in water and calculations of the Gibbs free energy of h... View more
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