Metahybrid density functional theory and correlated ab initio studies on microhydrated adenine-thymine base pairs.

Abstract

Monohydrated and dihydrated adenine-thymine base pairs are characterized using metahybrid density functional theory and correlated ab initio approaches. The motivation of this work is twofold. First, the high-level geometries and interaction energies computed for different complexes serve as a reference for the testing of recently developed density… (More)
DOI: 10.1021/jp803110n

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