Timothy J. Giese
Brent A. Gregersen
Yun Liu
Kwangho Nam
Evelyn Mayaan
Adam Moser
Kevin Range
Olalla Nieto-Faza
Carlos Silva-Lopez
Angel Rodriguez de Lera
Gijs Schaftenaar
Xabier Lopez
Tai-Sung Lee
George Karypis
Darrin M. York

Abstract

This work outlines a new on-line database of quantum calculations for RNA catalysis (QCRNA) available via the worldwide web at http://theory.rutgers.edu/QCRNA/. The database contains high-level density functional calculations for a large range of molecules, complexes and chemical mechanisms important to phosphoryl transfer reactions and RNA catalysis. Calculations are performed using a strict, consistent protocol such that a wealth of cross-comparisons can be made to elucidate meaningful trends in biological phosphate reactivity. Currently, around 2000 molecules have been collected in varying charge states in the gas phase and in solution. Solvation was treated with both the PCM and COSMO continuum solvation models. The data can be used to study important trends in reactivity of biological phosphates, or used as benchmark data for the design of new semiempirical quantum models for hybrid quantum mechanical/molecular mechanical simulations.