Cargando…
Generation of an accurate CCSD(T)/CBS data set and assessment of DFT methods for the binding strengths of group I metal–nucleic acid complexes
Accurate information about interactions between group I metals and nucleic acids is required to understand the roles these metals play in basic cellular functions, disease progression, and pharmaceuticals, as well as to aid the design of new energy storage materials and nucleic acid sensors that tar...
Autores principales: | Boychuk, Briana T. A., Meyer, Sarah P., Wetmore, Stacey D. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2023
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10694745/ http://dx.doi.org/10.3389/fchem.2023.1296787 |
Ejemplares similares
-
A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of
Dimeric Interaction Energies for Small Organic Functional Groups:
Heterodimers
por: Huang, Hsing-Hsiang, et al.
Publicado: (2022) -
Is the Bethe–Salpeter Formalism Accurate for
Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
por: Jacquemin, Denis, et al.
Publicado: (2017) -
A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level
por: O’Reilly, Robert J., et al.
Publicado: (2023) -
Mechanistic Analysis
of Alkyne Haloboration: A DFT,
MP2, and DLPNO-CCSD(T) Study
por: Stošek, Jakub, et al.
Publicado: (2023) -
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
por: Caldararu, Octav, et al.
Publicado: (2016)