کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418964 | 1506986 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A systematic assessment of density functionals and ONIOM schemes for the study of hydrogen bonding between water and the side chains of serine, threonine, asparagine, and glutamine
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Second-order Møller-Plesset perturbation (MP2) theory, Hartree-Fock (HF) theory, and 25 density functional theory (DFT) methods have been used to compute the hydrogen bond strengths between water and the polar side chains of four uncharged amino acids (serine, threonine, asparagine, and glutamine) and their corresponding glycine-X-glycine tripeptides (where X is one of the four amino acids just listed). These theoretical methods were also combined in 26 different integrated ONIOM QM:QM schemes in which MP2 was used as the high level method and either HF theory or one of the 25 density functionals was used as the low level method. Three important observations lead to the conclusion that the MP2:HF hybrid method provides the best description of hydrogen bonding in these complexes. (1) With deviations from the MP2 dissociation energies that range from â0.42 to â1.06 kcal molâ1 and an average absolute error (AAE) of 0.69 kcal molâ1, MPWLYP is the most accurate density functional. Only the MPWLYP, B971, X3LYP, PBE1PBE, and VSXC functionals have AAEs under 1 kcal molâ1 while the maximum absolute error exceeds 1 kcal molâ1 for all 25 functionals. (2) The integrated ONIOM methods outperform the DFT methods, including the MPWLYP functional. The ONIOM AAEs range from 0.25 to 0.36 kcal molâ1, all of which are significantly smaller than the corresponding value for the MPWLYP functional. (3) None of the MP2:DFT approaches is better than the MP2:HF scheme. MP2:HF has the smallest AAE (0.25 kcal molâ1), the narrowest range of errors (â0.35 to â0.12 kcal molâ1), and the smallest maximum absolute error (0.35 kcal molâ1) of all 26 schemes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 771, Issues 1â3, 12 October 2006, Pages 65-71
Journal: Journal of Molecular Structure: THEOCHEM - Volume 771, Issues 1â3, 12 October 2006, Pages 65-71
نویسندگان
Julie A. Anderson, Brian W. Hopkins, Jennifer L. Chapman, Gregory S. Tschumper,