Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations

Jenée Cyran , Michael Donovan , Doris Vollmer (1) , Flavio Siro Brigiano (2) , Simone Pezzotti (2) , Daria Galimberti (2) , Mischa Bonn (1) , Ellen Backus (1) , Leo Holroyd , Michael Bühl (3) , Marie-Pierre Gaigeot (2) , Tanja van Mourik (4)

1 Max Planck Institute for Polymer Research
2 LAMBE - Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
3 EaStCHEM School of Chemistry
4 School of Chemistry

Domains: Chemical Physics [physics.chem-ph]

Jenée Cyran, Michael Donovan, Doris Vollmer, Flavio Siro Brigiano, Simone Pezzotti, et al.. Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations. Elsevier, 116 (5), pp.109-128, 2019, ⟨10.1016/bs.aiq.2018.05.001⟩. ⟨hal-02572267⟩