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Updated: Oct 17, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Dissociation of the Watson-Crick base pairs in vacuum and in aqueous solution: a first-principles molecular dynamics

Cristian Ordóñez1, Daniel Martínez-Zapata1, Ruben Santamaria1

  • 1Department of Theoretical Physics, Institute of Physics, Universidad Nacional Autónoma de México, Ciudad de México, México.

Journal of Biomolecular Structure & Dynamics
|October 11, 2021
PubMed

Keywords:
DNA nucleic acid basesdensity functional theoryhydrogen bridgessolvation effectssteering molecular forces

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