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

被引：0
|
作者：
Żaneta Czyżnikowska
Justyna Brasuń
机构：
[1] Wroclaw Medical University,Department of Inorganic Chemistry, Faculty of Pharmacy
来源：
Journal of Molecular Modeling | 2012年 / 18卷
关键词：
Density functional theory; Intermolecular interaction; Tetrapeptide; Copper binding;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
引用
收藏
页码：1365 / 1374
页数：9
相关论文
共 50 条
  • [1] A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
    Czyznikowska, Zaneta
    Brasun, Justyna
    JOURNAL OF MOLECULAR MODELING, 2012, 18 (04) : 1365 - 1374
  • [2] Experimental and quantum-chemical studies of histamine complexes with copper(II) ion
    Mikulski, Damian
    Basinski, Kamil
    Gasowska, Anna
    Bregier-Jarzebowska, Romualda
    Molski, Marcin
    Lomozik, Lechoslaw
    POLYHEDRON, 2012, 31 (01) : 285 - 293
  • [3] QUANTUM-CHEMICAL STUDY ON REDOX DECOMPOSITION OF METHOXYTETRAPHOSPHORUS COPPER(II) COMPLEXES
    DORFMAN, YA
    ABDREIMOVA, RR
    DOROSHKEVICH, DM
    KOORDINATSIONNAYA KHIMIYA, 1994, 20 (04): : 304 - 310
  • [4] QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF THE REACTION OF COPPER PHOSPHIDE WITH COPPER(II) CHLORIDES IN ALCOHOLS
    DORFMAN, YA
    PETROVA, TV
    SAVELEVA, LD
    DOROSHKEVICH, DM
    KINETICS AND CATALYSIS, 1993, 34 (01) : 55 - 60
  • [5] Copper(II) complexes of spirohydantoins. Synthesis, quantum-chemical, and spectroscopic study
    Enchev, V
    Stoyanov, N
    Mateva, V
    Popova, J
    Kashchieva, M
    Aleksiev, B
    Mitewa, M
    STRUCTURAL CHEMISTRY, 1999, 10 (05) : 381 - 385
  • [6] Copper(II) Complexes of Spirohydantoins. Synthesis, Quantum-Chemical, and Spectroscopic Study
    Venelin Enchev
    Neyko Stoyanov
    Veska Mateva
    Julita Popova
    Margarita Kashchieva
    Boris Aleksiev
    Mariana Mitewa
    Structural Chemistry, 1999, 10 : 381 - 385
  • [7] Quantum-chemical study of the active sites of camptothecin through their Cu(II) coordination ability
    Steklac, Marek
    Breza, Martin
    ACTA CHIMICA SLOVACA, 2018, 11 (01): : 6 - 10
  • [8] QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF TETRAPHOSPHORUS REACTION WITH ALCOHOL IN THE COORDINATION SPHERE OF COPPER(II)
    DORFMAN, YA
    ABDREIMOVA, RR
    DOROSHKEVICH, DM
    TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA, 1991, 27 (06): : 659 - 672
  • [9] Structural, magnetic and quantum-chemical study of dinuclear copper(II) thiophenecarboxylate and furancarboxylate complexes
    Svorec, Jozef
    Polakovicova, Petra
    Moncol, Jan
    Kuchtanin, Vladimir
    Breza, Martin
    Soralova, Stanislava
    Padelkova, Zdenka
    Mrozinski, Jerzy
    Lis, Tadeusz
    Segla, Peter
    POLYHEDRON, 2014, 81 : 216 - 226
  • [10] Quantum-chemical study of petroleum asphaltenes structure and regenerative ability
    Pustolaykina, I. A.
    Baikenov, M. I.
    Kochegina, E. V.
    Halikova, Z. S.
    Absat, Z. B.
    Karimova, A. B.
    BULLETIN OF THE UNIVERSITY OF KARAGANDA-CHEMISTRY, 2011, (62): : 113 - 119
12345