The effect of glutamic acid side chain on acidity constant of lysine in beta-sheet: A density functional theory study

Sargolzaei, Mohsen; Afshar, Mohammad; Sadeghi, Mahdi; Kavee, M.

doi:10.1134/s0036024414070267

Cited by 1 publication

(1 citation statement)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The proton transfer, for example, is fundamental to the chemiosmosis and, consequently, for maintaining vital activities . Hence, most of the research about acidity and basicity is now focused on molecules of biological interest, particularly, amino acids and peptides . For instance, special attention has been devoted to the identification of localization sites of atomic charge concentration during protonation of amino acids residues …”

Section: Introductionmentioning

confidence: 99%

A quantum theory atoms in molecules investigation of Lewis base protonation

Silva

Terrabuio

Haiduke

2016

Int. J. Quantum Chem.

View full text Add to dashboard Cite

This investigation uses atomic properties derived from the quantum theory of atoms in molecules formalism to rationalize the infrared intensity of the stretching vibration that arises as a Lewis base (B) is protonated (B‐H mode). Moreover, the interacting quantum atom (IQA) partition is employed to evaluate the energetics of protonation. All calculations are performed at the CCSD/cc‐pVQZ level except by the IQA analysis, which is carried out by means of the B3LYP/cc‐pVQZ//CCSD/cc‐pVQZ treatment. First, an efficiency scale is established for Lewis bases in terms of the electronic charge transfer potential. Next, this study shows that the intensity of the B‐H stretching depends mostly on the electronic charge amount transferred to the proton. Thus, intensity data provide empirical assessment of Lewis base charge transfer efficiency. Finally, the group separation observed during correlation of proton affinities and electronic charge transfer potential is explained by the interaction energy between fragments of the protonated system.

show abstract

Section: Introductionmentioning

confidence: 99%