title: The performance of density functional based methods in the description of selected biological systems and processes.
abstract: 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.affiliation: Dipartimento di Chimica, Università della Calabria, 87036 Arcavacata di Rende (CS), Italy.
authors.forename: Marta E
authors.initials: ME
authors.lastname: Alberto
authors.forename: Tiziana
authors.initials: T
authors.lastname: Marino
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
authors.forename: Emilia
authors.initials: E
authors.lastname: Sicilia
authors.forename: Marirosa
authors.initials: M
authors.lastname: Toscano
mesh_terms: D000135:Acid Phosphatase / Q000737:chemistry* / Q000378:metabolism; D002734:Chlorophyll / Q000737:chemistry; D000077194:Chlorophyll A; D004247:DNA / Q000737:chemistry; D019281:Dimerization; D006023:Glycoproteins / Q000737:chemistry* / Q000378:metabolism; D017319:Photosensitizing Agents / Q000737:chemistry; D017434:Protein Structure, Tertiary; D026082:Singlet Oxygen / Q000378:metabolism; D013816:Thermodynamics; D015032:Zinc / Q000737:chemistry
chemical_list: D006023:Glycoproteins; D017319:Photosensitizing Agents; D002734:Chlorophyll; D026082:Singlet Oxygen; D004247:DNA; C091137:purple acid phosphatase; D000135:Acid Phosphatase; D015032:Zinc; D000077194:Chlorophyll A