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A new, fast method to estimate sublimation entropy and dissociation constants from molecular crystal dataстатья Тезисы
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 1 февраля 2021 г.
- Авторы: Garbuzynskiy S., Finkelstein A.
- Журнал: FEBS open bio
- Номер: 8
- Год издания: 2018
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 452
- Последняя страница: 452
- Аннотация: One of the main problems in prediction of binding free energy (or dissociation constants) consists in a correct evaluationof binding entropy. Such an evaluation can be done from molecular dynamics, but this requires a huge computationaltime. We have developed an alternative approach which allows a fast calculation of the binding entropy. This approach isbased on an evaluation of the mean range of those molecular movements that are restricted in the bound molecule, but arenot restricted in its "free" state. As a model, we considered the reversible dissociation of small organic molecules fromtheir molecular crystals to vapor, which allows us to calculate and compare with experiment their sublimation entropiesand then their dissociation constants. The range of the movements of molecules in the bound (incrystal) state can becalculated from known geometrical parameters of the molecules and experimental data on the pressure of their saturatedvapor and their sublimation enthalpy. At first, we have calculated the range of movements in individual crystals, and thenthe averaged range was used for calculation of sublimation entropies and, combined with the rapidly obtainable bindingenthalpies, for calculation of dissociation constants. The results of these calculations are in close agreement with thecorresponding experimental values. This work has been supported by the Russian Science Foundation Grant No. 142400157.
- Добавил в систему: Левицкий Сергей Алексеевич