title: A Computational Model for Predicting Experimental RNA Nearest-Neighbor Free Energy Rankings: Inosine•Uridine Pairs.
abstract: A computational model for predicting RNA nearest neighbor free energy rankings has been expanded to include the nonstandard nucleotide inosine. The model uses average fiber diffraction data and molecular dynamic simulations to generate input geometries for Quantum mechanic calculations. This resulted in calculated intrastrand stacking, interstrand stacking, and hydrogen bonding energies that were combined to give total binding energies. Total binding energies for RNA dimer duplexes containing inosine were ranked and compared to experimentally determined free energy ranks for RNA duplexes containing inosine. Statistical analysis showed significant agreement between the computationally determined ranks and the experimentally determined ranks.
authors.affiliation: Department of Chemistry, Saint Louis University, 3501 Laclede Avenue, Saint Louis, Missouri, 63103, United States.
authors.forename: Elizabeth A
authors.initials: EA
authors.lastname: Jolley
authors.affiliation: Department of Chemistry, Saint Louis University, 3501 Laclede Avenue, Saint Louis, Missouri, 63103, United States.
authors.forename: Michael
authors.initials: M
authors.lastname: Lewis
authors.affiliation: Department of Chemistry, Saint Louis University, 3501 Laclede Avenue, Saint Louis, Missouri, 63103, United States.
authors.forename: Brent M
authors.initials: BM
authors.lastname: Znosko
keywords: MD simulations; QM calculations; RNA; base stacking; inosine; nonstandard nucleotide