Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids

Journal of Computational Chemistry
Wenbo YuM Gutowski

Abstract

Energies of different conformers of 22 amino acid molecules and their protonated and deprotonated species were calculated by some density functional theory (DFT; SVWN, B3LYP, B3PW91, MPWB1K, BHandHLYP) and wave function theory (WFT; HF, MP2) methods with the 6-311++G(d,p) basis set to obtain the relative conformer energies, vertical electron detachment energies, deprotonation energies, and proton affinities. Taking the CCSD/6-311++G(d,p) results as the references, the performances of the tested DFT and WFT methods for amino acids with various intramolecular hydrogen bonds were determined. The BHandHLYP method was the best overall performer among the tested DFT methods, and its accuracy was even better than that of the more expensive MP2 method. The computational dependencies of the five DFT methods and the HF and MP2 methods on the basis sets were further examined with the 6-31G(d,p), 6-311++G(d,p), aug-cc-pVDZ, 6-311++G(2df,p), and aug-cc-pVTZ basis sets. The differences between the small and large basis set results have decreased quickly for the hybrid generalized gradient approximation (GGA) methods. The basis set convergence of the MP2 results has been, however, very slow. Considering both the cost and the accuracy, the BHa...Continue Reading

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Citations

Jun 23, 2009·The Journal of Physical Chemistry. B·Agostino MiglioreRosa Di Felice
May 26, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Timofei Privalov
Sep 8, 2011·Journal of Computational Chemistry·Ren-Jie LinFeng-Yin Li
Aug 24, 2017·Journal of Computational Chemistry·Jayangika N DahanayakeKatie R Mitchell-Koch
Apr 14, 2019·Scientific Reports·Paweł MitkowskiIzabela Sabała
Mar 10, 2010·The Journal of Physical Chemistry. a·Chi Shun YeungDavid Lee Phillips
Nov 13, 2009·The Journal of Physical Chemistry. a·Theresa E CooperP B Armentrout
Dec 2, 2009·The Journal of Physical Chemistry. B·Sergey A SamsonovM Teresa Pisabarro
Jun 11, 2021·Journal of Medicinal Chemistry·Igor ShamovskyChristian Tyrchan
Nov 5, 2010·Journal of the American Chemical Society·Steve Scheiner, Tapas Kar
Feb 15, 2014·The Journal of Physical Chemistry. a·Lingbiao MengJicheng Zhang
Jun 8, 2012·The Journal of Physical Chemistry. a·Lingbiao MengZijing Lin
Mar 4, 2020·The Journal of Physical Chemistry Letters·Jo M PiLaura E Ratcliff

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