Молекулярная динамика и диффузия в биомембранах
Диссертация
Взаимодействие углеродных нанотрубок и их комплексов с пептидами с биомембранами показывает, что в ходе «нановыстрела» из «нанош^ прица» начальная спиральная конформация наиболее сильно деформируется при выбросе полипептида в вакуум и менее всего — в мембрану. Среда играет в этом процессе демпфирующую и структурирующую роль. Преимуществом моделируемой конструкции является ее способность… Читать ещё >
Содержание
- Список сокращений
- Глава 1. Молекулярное моделирование биомембран
- Молекулярно-динамические расчеты
- Силовое поле в молекулярной динамике
- Определение парциальных атомных зарядов методами квантовой химии
- Анализ заселенностей орбиталей
- Уравнения движения
- Выбор ансамбля
- Контроль давления и температуры
- Экспериментальные данные по бислоям
- Монослои — модель мембраны в молекулярно-динамических расчетах
- Модели неявно заданной мембраны
- Изучение гидрофобных взаимодействий на мембранном интерфейсе
- Изучение диффузии малых молекул через мембраны
- Глава 2. Гидрофобная мембрана на основе тетрадекана
- Простые модели гидрофобных сред
- Протокол молекулярной динамики
- Результаты и обсуждение
- Глава 3. Динамическая гетерогенность липидного бислоя
- Постановка задачи
- Протокол молекулярной динамики
- Релаксация бислоя
- Флуктуации параметров бислоя
- Поверхностное натяжение бислоя
- Распределения атомных групп и характер укладки атомов бислоя
- Параметры порядка
- Профиль электростатического потенциала
- Латеральная диффузия липидов и микровязкость мембраны
- Обсуждение оптимальной длины траектории
- Глава 4. Взаимодействие углеродных нанотрубок и их комплексов с биомембранами
- Перспективы молекулярного моделирования в бионанотехнологии
- Постановка численного эксперимента
- Нанотрубка
- Внутренне содержимое нанотрубки
- Ван-дер-ваальсовы сферы
- Липидный бислой
- Расчеты с абсорбцией
- Моделирование «нановыстрела»
- Абсорбция холестерина
- Взаимодействие полипептида с нанотрубкой
- Взаимодействие углеродной нанотрубки с фосфолипидным бислоем
- Наношприц" в действии
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