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    
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.
Marta E Alberto; Tiziana Marino; Nino Russo; Emilia Sicilia; Marirosa Toscano
Related Documents :
20799735 - Porous coordination polymers of transition metal sulfides with pts topology built on a ...
23666225 - Complex three-dimensional polymer-metal core-shell structures towards emission control.
15281835 - Structure of a surfactant-templated silicate framework in the absence of 3d crystallinity.
19817395 - Open-framework germanate built from the hexagonal packing of rigid cylinders.
18055185 - Experimental determination of orientations for the 17 o electric-field-gradient and che...
21577635 - (e)-n'-(3,5-dibromo-2-hydroxy-benzyl-idene)-2-nitro-benzohydrazide methanol solvate.
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:  -    
Dipartimento di Chimica, Università della Calabria, 87036 Arcavacata di Rende (CS), Italy.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Directed patterning of the self-assembled silk-elastin-like nanofibers using a nanomechanical stimul...
Next Document:  S100B: Role in cardiac remodeling and function following myocardial infarction in diabetes.