A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion

A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion

The present study analyzed binding of Cu2+ to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab ini...

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Main Authors: Czyżnikowska, Żaneta, Brasuń, Justyna
Format: Online
Language:English
Published: Springer-Verlag 2011
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3313029/
id pubmed-3313029
recordtype oai_dc
spelling pubmed-33130292012-03-30 A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion Czyżnikowska, Żaneta Brasuń, Justyna Original Paper The present study analyzed binding of Cu2+ to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab initio approaches including electron correlation effects. In order to shed light on the character of interactions between Cu2+ and peptides, which are expected to be mainly electrostatic in nature, decomposition of interaction energy into physically meaningful components was applied. Springer-Verlag 2011-07-15 2012-04 /pmc/articles/PMC3313029/ /pubmed/21761180 http://dx.doi.org/10.1007/s00894-011-1162-9 Text en © The Author(s) 2011
repository_type Open Access Journal
institution_category Foreign Institution
institution US National Center for Biotechnology Information
building NCBI PubMed
collection Online Access
language English
format Online
author Czyżnikowska, Żaneta
Brasuń, Justyna
spellingShingle Czyżnikowska, Żaneta
Brasuń, Justyna
A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
author_facet Czyżnikowska, Żaneta
Brasuń, Justyna
author_sort Czyżnikowska, Żaneta
title A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
title_short A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
title_full A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
title_fullStr A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
title_full_unstemmed A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
title_sort quantum-chemical study of the binding ability of βxaahisglyhis towards copper(ii) ion
description The present study analyzed binding of Cu2+ to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab initio approaches including electron correlation effects. In order to shed light on the character of interactions between Cu2+ and peptides, which are expected to be mainly electrostatic in nature, decomposition of interaction energy into physically meaningful components was applied.
publisher Springer-Verlag
publishDate 2011
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3313029/
_version_ 1611516845046628352

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