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Cited by 287

The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.

Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] Interactions with the Aromatic Motifs of Naturally Occurring Amino Acids: A Theoretical Study

Reddy, A. Srinivas, Sastry, G. Narahari·2005·The Journal of Physical Chemistry A
DOI 10.1021/jp0525179
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Abstract

Ab initio (HF, MP2, and CCSD(T)) and DFT (B3LYP) calculations were done in modeling the cation (H(+), Li(+), Na(+), K(+), Ca(2+), Mg(2+), NH(4)(+), and NMe(4)(+)) interaction with aromatic side chain motifs of four amino acids (viz., phenylalanine, tyrosine, tryptophan and histidine). As the metal ion approaches the pi-framework of the model systems, they form strongly bound cation-pi complexes, where the metal ion is symmetrically disposed with respect to all ring atoms. In contrast, proton prefers to bind covalently to one of the ring carbons. The NH(4)(+) and NMe(4)(+) ions have shown N-H...pi interaction and C-H...pi interaction with the aromatic motifs. The interaction energies of N-H...pi and C-H...pi complexes are higher than hydrogen bonding interactions; thus, the orientation of aromatic side chains in protein is effected in the presence of ammonium ions. However, the regioselectivity of metal ion complexation is controlled by the affinity of the site of attack. In the imidazole unit of histidine the ring nitrogen has much higher metal ion (as well as proton) affinity as compared to the pi-face, facilitating the in-plane complexation of the metal ions. The interaction energies increase in the order of 1-M < 2-M < 3-M < 4-M < 5-M for all the metal ion considered. Similarly, the complexation energies with the model systems decrease in the following order: Mg(2+) > Ca(2+) > Li(+) > Na(+) > K(+) congruent with NH(4)(+) > NMe(4)(+). The variation of the bond lengths and the extent of charge transfer upon complexation correlate well with the computed interaction energies.

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Metadata

Authors
Reddy, A. S., & Sastry, G. N.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2005-09-09
Volume
109
Issue
39
Pages
8893-8903
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp0525179
OpenAlex
W2051728712
Cited by
287
References
30
FWCI
8.39
Type
journal article
Language
en
Open access
closed

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