How strong are Ca2+-heparin and Zn2+-heparin interactions?

Milan Remko; Ria Broer; Anna Remkova; Piet Th. van Duijnen

doi:10.1016/j.cplett.2014.12.018

How strong are Ca2+-heparin and Zn2+-heparin interactions?

Milan Remko^*, Ria Broer, Anna Remkova, Piet Th. van Duijnen

^*Corresponding author for this work

Theoretical Chemistry

Research output: Contribution to journal › Article › Academic › peer-review

4 Citations (Scopus)

52 Downloads (Pure)

Abstract

The formation of the calcium and zinc salts from CaCl2, ZnCl2 and six monomeric structural units of heparin (1-OMe Delta UA-2S, 1-OMe GlcN-S6S, 1,4-DiOMe GlcA, 1,4-DiOMe GlcN-S3S6S, 1,4-DiOMe IdoA-2S, and 1,4-DiOMe GlcN-S6S) have been studied in gas phase and aqueous solution as model reactions for formation of heparin-Ca2+ and heparin-Zn2+ complexes. Gibbs reaction energies computed at the B3LYP/6-311++G(d,p) level of theory for the reactions studied in aqueous solution are positive and range from 20 to 250 kJ/mol. (C) 2014 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	12-17
Number of pages	6
Journal	Chemical Physics Letters
Volume	621
DOIs	https://doi.org/10.1016/j.cplett.2014.12.018
Publication status	Published - 4-Feb-2015

Keywords

GAMMA-CARBOXYGLUTAMIC ACID
DENSITY-FUNCTIONAL THEORY
HEPARIN-COFACTOR-II
METAL-IONS LI+
STRUCTURAL UNITS
BINDING-SITE
ENERGY
MODEL
ZN2+
CA2+

Access to Document

10.1016/j.cplett.2014.12.018

How strong are Ca2+-heparin and Zn2+-heparin interactionsFinal publisher's version, 410 KBLicence: Taverne

Handle.net

Persistent link

Cite this

@article{a14b1828d424467d8ae4032cc7904734,

title = "How strong are Ca2+-heparin and Zn2+-heparin interactions?",

abstract = "The formation of the calcium and zinc salts from CaCl2, ZnCl2 and six monomeric structural units of heparin (1-OMe Delta UA-2S, 1-OMe GlcN-S6S, 1,4-DiOMe GlcA, 1,4-DiOMe GlcN-S3S6S, 1,4-DiOMe IdoA-2S, and 1,4-DiOMe GlcN-S6S) have been studied in gas phase and aqueous solution as model reactions for formation of heparin-Ca2+ and heparin-Zn2+ complexes. Gibbs reaction energies computed at the B3LYP/6-311++G(d,p) level of theory for the reactions studied in aqueous solution are positive and range from 20 to 250 kJ/mol. (C) 2014 Elsevier B.V. All rights reserved.",

keywords = "GAMMA-CARBOXYGLUTAMIC ACID, DENSITY-FUNCTIONAL THEORY, HEPARIN-COFACTOR-II, METAL-IONS LI+, STRUCTURAL UNITS, BINDING-SITE, ENERGY, MODEL, ZN2+, CA2+",

author = "Milan Remko and Ria Broer and Anna Remkova and \{van Duijnen\}, \{Piet Th.\}",

year = "2015",

month = feb,

day = "4",

doi = "10.1016/j.cplett.2014.12.018",

language = "English",

volume = "621",

pages = "12--17",

journal = "Chemical Physics Letters",