Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54023 МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ MOLECULAR BIOPHYSICS AND PHYSICS OF BIOMOLECULES МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ KINETICS OF UNFOLDING OF LYSOZYME IN THE MIXTURES OF WATER WITH DIMETHYL SULFOXIDE КИНЕТИКА РАЗВОРАЧИВАНИЯ ЛИЗОЦИМА В СМЕСЯХ ВОДЫ С ДИМЕТИЛСУЛЬФОКСИДОМ Седов И А Sedov I A igor_sedov@inbox.ru Магсумов Т И Magsumov T I Казанский федеральный университет ru Kazan Federal University ru Казанский федеральный университет ru Kazan Federal University ru 25 06 2016 25 06 2016 1 1 179 183 20 06 2016 20 06 2016 https://rusjbpc.ru/en/nauka/article/54023/view

Методом молекулярной динамики изучен процесс разворачивания лизоцима из белка куриного яйца в воде и ее смесях с диметилсульфоксидом (ДМСО) с содержанием ДМСО от 5 до 100 мольных процентов при повышенной температуре. Для каждого состава смеси записывались траектории длиной 30 нс, для воды - траектории длиной 130 нс. В воде за это время в значительной степени разрушается вторичная структура лизоцима и третичные контакты, однако белок остается в виде компактной глобулы. В смесях воды с ДМСО глобулярная структура за время симуляции теряется, причем и вторичная, и третичная структура разрушаются гораздо быстрее, чем в чистой воде. Средние времена разрушения третичной структуры, определенные с использованием разных критериев образования развернутой формы, хорошо согласуются между собой и убывают с увеличением концентрации ДМСО вплоть до 30 мольных процентов, а при дальнейшем ее повышении стабилизируются на постоянном уровне.

We conducted molecular dynamics simulations of the process of unfolding of hen egg white lysozyme at high temperature in water and its mixtures with dimethyl sulfoxide (DMSO) containing 5 to 100 mole percent of DMSO. For each composition of the mixture, we recorded 30 ns long trajectories, for pure water - 130 ns long trajectories. During this time, lysozyme in water substantially loses its secondary structure and tertiary contacts, but stays in a compact globular state. In mixtures of water with DMSO, the globule is being lost during the simulation, and both secondary and tertiary structure are disrupted much faster than in pure water. Average times of unfolding of the tertiary structure determined using different criteria of formation of the unfolded state are in good agreement with each other. They decrease with increasing concentrations of DMSO up to 30 mole percent, and with a further increase remain at a constant level.

 лизоцим денатурация молекулярная динамика кинетика lysozyme denaturation molecular dynamics kinetics

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