Document Detail


The performance of density functional based methods in the description of selected biological systems and processes.
MedLine Citation:
PMID:  23000885     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The catalytic mechanism of the purple acid phosphatase enzyme, electronic and structural properties of AT(GC)Zn(2)(OH)(2)(H(2)O)(2), a metal mediated DNA dimer, and UV-vis spectroscopic features of the chlorophyll-a (Chl-a) system, a potential photosensitizer, are the three different and interesting topics chosen to verify how the oldest and the most recent density functional methods work in the description of biological systems. Reported data indicate that good results can be obtained provided that computational strategies, exchange-correlation functionals and basis sets are carefully selected and applied.
Authors:
Marta E Alberto; Tiziana Marino; Nino Russo; Emilia Sicilia; Marirosa Toscano
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-9-24
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-9-24     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Dipartimento di Chimica, Università della Calabria, 87036 Arcavacata di Rende (CS), Italy. nrusso@unical.it malberto@unical.it.
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