Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach

Burda, Jaroslav V.; Šponer, Jiřı́; Šebesta, Filip

doi:10.1007/978-3-319-27282-5_36

Cited by 2 publications

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“…The study of principles of metal–ligand interactions forms a molecular basis underlying protein–metal recognition, which serves as a guide to engineer novel metalloproteins with programmed properties . Excellent overview of metal and metal cations interacting with biomolecules is presented in the paper by Burda et al…”

Section: Introductionmentioning

confidence: 99%

“…8 The study of principles of metal−ligand interactions forms a molecular basis underlying protein−metal recognition, which serves as a guide to engineer novel metalloproteins with programmed properties. 9 Excellent overview of metal and metal cations interacting with biomolecules is presented in the paper by Burda et al 10 With novel applications of nanoparticles there is a need to consider their environmental effects. Nanoparticles may interact with biomolecules, inducing phase transformations, free energy releases, restructuring, and dissolution at the nanomaterial surface.…”

Section: Introductionmentioning

confidence: 99%

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Au_n (n = 1,11) Clusters Interacting With Lone-Pair Ligands

Rajský

Urban

2016

J. Phys. Chem. A

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We analyze the pattern of binding energies (BEs) of small Aun clusters (n = 1-7, 11) with lone-pair ligands (L = H2O, SH2, NH3, PH3, PF3, PCl3, and PMe3) employing the density functional theory. We use PBE0 functional with the dispersion correction and scalar relativistic effective core potential. This approach provides correct BEs when compared with benchmark CCSD(T) calculations for Au-L and Au2-L complexes. The pattern of BEs of Aun-L complexes is irregular with BE for Au3 ≈ Au4 > Au2 > Au7 > Au5 > Au11 > Au6 > Au1. Electron affinities (EAs) of Aun clusters exhibit oscillatory pattern with the cluster size. Binding energies of Aun-L complexes are oscillatory as well following EAs of Aun clusters. BEs of odd and even Aun-L complexes were analyzed separately. The bonding mechanism in odd Aun-L complexes is dominated by the lone pair → metal electron donation to the singly occupied valence Aun orbital accompanied by the back-donation. Even Aun clusters create covalent Aun-L bonds with BEs higher than those in odd Aun-L complexes. The BEs pattern and optimized geometries of Aun-L complexes correspond to the picture of creating the gold-ligand bond through the lone pair of a ligand interacting with the singly occupied molecular orbital in odd clusters or lowest unoccupied molecular orbital in even clusters of Aun. Ligands in both odd and even Aun-L complexes form three groups with binding energies that correlate with their ionization energies. The lowest BE is calculated for H2O as a ligand, followed by SH2 and NH3. PX3 ligands exhibit highest BEs.

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Section: Introductionmentioning

confidence: 99%