Assessing the performance of popular QM methods for calculation of conformational energies of trialanine

Yongxiu Li, Saiqun Zhang, John Zhang, Xiao He

Research output: Contribution to journalArticle

Abstract

Accurate description of the conformational energies of the amino acids is essential for molecular dynamics simulation of protein structures. In this study, we compute the relative energies at 51 conformations for a trialanine tetrapeptide at different levels of theory. The computed energies at various theoretical levels, including the semiempirical DFTB method, HF, DFT, MP2 and CCSD(T), are compared with each other. The calculated energies from density-fitting local CCSD(T)/CBS (complete basis set) calculations are taken as the benchmark. The accuracy of the theoretical methods is highly dependent on the electronic correlation and dispersion corrections as well as the size of the basis sets. The involvement of the empirical dispersion energies in HF and DFT methods consistently improves their performance. Considering both the accuracy and computational efficiency, the Minnesota density functional M06-L-D and M06-2X-D are efficient and accurate for modeling of trialanine structures.

Original languageEnglish (US)
Pages (from-to)136-141
Number of pages6
JournalChemical Physics Letters
Volume652
DOIs
StatePublished - May 16 2016

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Discrete Fourier transforms
Computational efficiency
Conformations
Molecular dynamics
Amino Acids
energy
Computer simulation
Proteins
amino acids
alanyl-alanyl-alanine
molecular dynamics
proteins
electronics
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Assessing the performance of popular QM methods for calculation of conformational energies of trialanine. / Li, Yongxiu; Zhang, Saiqun; Zhang, John; He, Xiao.

In: Chemical Physics Letters, Vol. 652, 16.05.2016, p. 136-141.

Research output: Contribution to journalArticle

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