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Ученые создали самую полную компьютерную модель гена ДНК

Ученые из Лос-Аламосской национальной лаборатории создали самую полную на сегодняшний день компьютерную модель всего гена ДНК, что потребовало моделирования одного миллиарда атомов. Специалисты отмечают, что их модель поможет исследователям лучше понять и разработать лекарства от таких болезней, как рак, сообщает пресс-релиз, опубликованный на портале Phys.org.

Ученые создали самую полную компьютерную модель гена ДНК

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«Важно понимать ДНК на этом уровне детализации, потому что мы хотим точно знать, как гены включаются и выключаются. Знание того, как это происходит, может раскрыть секреты того, как развивается множество болезней», — комментирует Карисса Санбонмацу, структурный биолог из Лос-Аламосской национальной лаборатории.

Моделирование генов на атомистическом уровне является первым шагом к получению полного объяснения того, как ДНК расширяется и сжимается, что контролирует генетическое включение и выключение.

Биолог Карисса Санбонмацу и ее команда исследователей провели революционную симуляцию на суперкомпьютере Trinity в Лос-Аламосе, являющимся шестым по быстродействию в мире на сегодняшний день. ДНК является основой для всего живого и содержит гены, которые кодируют структуры и деятельность человеческого организма. В человеческом теле достаточно ДНК, чтобы обернуть Землю 2,5 миллиона раз, что означает, что она уплотнена очень точно и организованно.

Длинная нитевидная молекула ДНК намотана на сеть крошечных молекулярных катушек. То, как эти катушки вращаются и раскручиваются, напрямую влияет на включение и выключение генов. Когда ДНК более компактна, гены выключаются, а когда ДНК расширяется, гены включаются. Исследователи пока не понимают, как и почему это происходит.

Ученые создали самую полную компьютерную модель гена ДНК

Хотя атомистическая модель является ключом к разгадке тайны, моделирование ДНК на этом уровне является непростой задачей и требует огромных вычислительных производительности.

«Прямо сейчас мы смогли смоделировать целый ген с помощью суперкомпьютера Trinity. В будущем мы сможем использовать суперкомпьютеры Exascale, которые дадут нам возможность смоделировать весь геном», — комментирует Анна Лаппала, физик из лаборатории в Лос-Аламосе.

Exascale — это новое поколение суперкомпьютеров, способных выполнять вычисления во много раз быстрее, чем современные машины. С такими огромными вычислительными возможностями исследователи смогут моделировать сразу весь человеческий геном, предоставляя еще больше информации о том, как гены включаются и выключаются.

В новом исследовании, опубликованном в издании Journal of Computational Chemistry, команда ученых из Лос-Аламоса объединилась с исследователями из японского Центра вычислительных наук RIKEN, учеными из Нью-Мексико и Университета Нью-Йорка, чтобы собрать большое количество различных экспериментальных данных и соединить их вместе, чтобы создать полностью атомную модель, которая согласуется с этими данными.

Компьютерное моделирование такого рода основано на экспериментах, включая захват конформации хроматина, криоэлектронную микроскопию и рентгеновскую кристаллографию, а также ряд сложных алгоритмов компьютерного моделирования, созданными специалистами Джейвун Ёнгом из RIKEN и Чань-Шун Тангом из Лос-Аламоса.

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Источник: news-ria.ru

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