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THE OVERLAP POPULATION - A QUANTUM CHEMICAL CRITERION FOR THE HYDROGEN BOND ANALYSIS IN NUCLEIC ACIDS STRUCTURES
Titel:
THE OVERLAP POPULATION - A QUANTUM CHEMICAL CRITERION FOR THE HYDROGEN BOND ANALYSIS IN NUCLEIC ACIDS STRUCTURES
Auteur:
C. Bendic
Verschenen in:
Analele Universitatii Bucuresti. Chimie
Paginering:
Jaargang XIV (2005) nr. I-II pagina's 233-240
Jaar:
2005
Inhoud:
Up to now, due to the dimension of the biopolymers, and to the limited computerresources, only geometrical criteria were used to identify possible candidates for the attractiveinteractions like hydrogen bonds (HBexplore, HBplus programs). We have proposed Mullikenoverlap population as a quantitative quantum chemical criterion, not only for the identification ofpossible interactions, but also for the evaluation of their relative strength. Overlap population(O.P) was calculated in the frame of the Extended Hückel method using SHB_interactionsprogram. A comparison between the results obtained with this program and those obtained usinggeometrical criteria (HBexplore), was made. To this purpose, both RNA and a DNA structure(1rnk and 1dsc PDB codes) were used. The base-base H-bonds found in 1rnk and 1dsc usinggeometrical criteria have overlap population in the range 0.005-0.15. Our results show that thereis a clear delimitation between H-bond overlap populations when the acceptor is an oxygen atomand those when the acceptor is a nitrogen atom, the D – H…N bonds having overlap populationsgreater than D – H…O bonds, for the same range of distances between hydrogen and acceptoratom. Overlap population criterion allows detecting the possible weaker H-bonds
Uitgever:
Ars Docendi Publishing House (provided by DOAJ)
Bronbestand:
Elektronische Wetenschappelijke Tijdschriften
Details van artikel 127 van 143 gevonden artikelen
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