Ontology highlight
ABSTRACT:
SUBMITTER: Grishaev A
PROVIDER: S-EPMC3337690 | biostudies-literature | 2012 Apr
REPOSITORIES: biostudies-literature
Grishaev Alexander A Ying Jinfa J Bax Ad A
Journal of the American Chemical Society 20120416 16
Hydrogen atom positions of nucleotide bases in RNA structures solved by X-ray crystallography are commonly derived from heavy-atom coordinates by assuming idealized geometries. In particular, N1-H1 vectors in G and N3-H3 vectors in U are commonly positioned to coincide with the bisectors of their respective heavy-atom angles. We demonstrate that quantum-mechanical optimization of the hydrogen positions relative to their heavy-atom frames considerably improves the fit of experimental residual dip ...[more]