Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?

Number of the records: 1

1.

SYSNO ASEP	0367523
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
Author(s)	Gutten, Ondrej (UOCHB-X)_{RID, ORCID} Beššeová, Ivana (UOCHB-X) Rulíšek, Lubomír (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 115, č. 41 (2011), s. 11394-11402
Number of pages	9 s.
Language	eng - English
Country	US - United States
Keywords	metal-ion selectivity ; theoretical calculations ; stability constants
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000295700600031
DOI	10.1021/jp205442p
Annotation	The performance of the /ab initio/ and DFT electronic structure methods available and recent solvation models in calculations of the energetics associated with metal ion complexation was critically evaluated. An attempt has been made to theoretically calculate the stability constants of the bioinorganic systems.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
Year of Publishing	2012

Number of the records: 1