Статистические потенциалы атомарной гидратации биополимеров тема диссертации и автореферата по ВАК РФ 03.00.03, кандидат биологических наук Рахманов, Сергей Викторович

• Рахманов, Сергей Викторович
• кандидат биологических наук
• 2008

Оглавление диссертации кандидат биологических наук Рахманов, Сергей Викторович

Оглавление.

Общие сведения о работе. Актуальность темы исследования

Цель и задачи исследования

Научная новизна и практическое значение работы

Апробация работы.

Введение диссертации (часть автореферата) на тему «Статистические потенциалы атомарной гидратации биополимеров»

Глава I. Обзор и анализ литературных источников по теме исследования.

1.1. Принципы построения статистических потенциалов 13

1.2. Значение исследования гидратационных взаимодействий для моделирования укладки белковой молекулы и межмолекулярных взаимодействий биополимеров 22

Результаты и обсуждение. 24

Заключение диссертации по теме «Молекулярная биология», Рахманов, Сергей Викторович

Выводы

1. Разработан программный комплекс для анализа водной сольватации биологических макромолекул на основе вычисления свободной энергии атомарной гидратации.

2. Разработан метод стохастического моделирования для построения состояния невзаимодействующих атомов при определении статистических потенциалов межатомного взаимодействия.

3. При помощи нового метода получены потенциалы атомной гидратации белковых макромолекул, обладающие высокой разрешающей способностью и широким контактным диапазоном.

4. Продемонстрирована возможность использования потенциалов гидратации для предсказания расположения связанной воды в белках.

5. Продемонстрирована эффективность использования полученных потенциалов для распознавания нативной укладки белка среди набора альтернативных конформаций.

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