Theoretical method for full ab Initio calculation of DNA/RNA-ligand interaction energy

Xi H. Chen, John Zhang

Research output: Contribution to journalArticle

Abstract

The molecular fractionation with conjugate caps (MFCC) for ab initio calculation of DNA/RNA-ligand interaction energy was analyzed. The dinucleotide dCG/water, trinucleotide dCGT/water and Watson-Crick paired DNA segment were also studied for calculating DNA/RNA-ligand interaction energy. Investigations show that the interaction energies calculated by MFCC method were in excellent agreement with the results obtained from ab initio calculations. The results suggested an extension of the applications of the MFCC method to ab initio calculations for DNA/RNA-ligand interaction energies.

Original languageEnglish (US)
Pages (from-to)11386-11391
Number of pages6
JournalJournal of Chemical Physics
Volume120
Issue number24
DOIs
StatePublished - Jun 22 2004

Fingerprint

Fractionation
deoxyribonucleic acid
caps
fractionation
RNA
Ligands
ligands
DNA
interactions
energy
Water
water

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical method for full ab Initio calculation of DNA/RNA-ligand interaction energy. / Chen, Xi H.; Zhang, John.

In: Journal of Chemical Physics, Vol. 120, No. 24, 22.06.2004, p. 11386-11391.

Research output: Contribution to journalArticle

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