Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNAстатья
Информация о цитировании статьи получена из
Web of Science ,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 2 декабря 2016 г.
Авторы:
Kostjukov V.V. ,
Khomytova N.M. ,
Hernandez Santiago A.A. ,
Licona Ibarra R. ,
Davies D.B. ,
Evstigneev M.P.
Журнал:
International Journal of Quantum Chemistry
Том:
111
Номер:
3
Год издания:
2011
Издательство:
John Wiley & Sons Inc.
Местоположение издательства:
United States
Первая страница:
711
Последняя страница:
721
DOI:
10.1002/qua.22451
Аннотация:
In this work, we analyzed the influence of the charge model on the magnitudes of atomic charges and electrostatic energies for the binding of aromatic drug molecules with DNA. The dependence of the charge and energy on the level of theory (HF, DFT (B3LYP), MP2, semi-empirical methods), basis set (STO-3G, 3-21G, 6-31G, 6-31G*, 6-31G**), method of charge computation (Mulliken, Natural Population Analysis, CHelpG, Merz-Kollman), and force field charge (CHARMM27, AMBER99) has been tracked for typical aromatic drugs of different structure and charge state. Recommendations and restrictions have been formulated for the use of particular approaches in charge/electrostatic energy calculations. © 2009 Wiley Periodicals, Inc.
Добавил в систему:
Евстигнеев Максим Павлович