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Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)статья
Статья опубликована в высокорейтинговом журнале
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: 6 декабря 2018 г.
- Автор: Balabin R.M.
- Журнал: Journal of Chemical Physics
- Том: 132
- Номер: 23
- Год издания: 2010
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 231101
- DOI: 10.1063/1.3442466
- Аннотация: The accuracy of quantum chemical treatment of biopolymers by means of density functional theory is brought into question in terms of intramolecular basis set superposition error (BSSE). Secondary structure forms - Β-strands (C5; fully extended conformation), repeated γ-turns (C7), 310-helices (C10), and α-helices (C13) - of homopolypeptides (polyglycine and polyalanine) are used as representative examples. The studied molecules include Ace (Gly)5 NH2, Ace (Gly)10 NH2, Ace (Ala)5 NH2, and Ace (Ala)10 NH2. The counterpoise correction procedure was found to produce reliable estimations for the BSSE values (other methods of BSSE correction are discussed). The calculations reported here used the B3LYP, PBE0 (PBE1PBE), and BMK density functionals with different basis sets [from 6-31G(d) to 6-311+G (3df,3pd)] to estimate the influence of basis set size on intramolecular BSSE. Calculation of BSSE was used to determine the deviation of the current results from the complete basis set limit. Intramolecular BSSE was found to be nonadditive with respect to biopolymer size, in contrast to claims in recent literature. The error, which is produced by a basis set superposition, was found to exceed 4 kcal mol-1 when a medium-sized basis set was used. This indicates that this error has the same order of magnitude as the relative energy differences of secondary structure elements of biopolymers. This result makes all recent reports on the gas-phase stability of homopolypeptides and their analogs questionable.
- Добавил в систему: Балабин Роман Михайлович