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Updated: Mar 11, 2026

Measuring Biomolecular DSC Profiles with Thermolabile Ligands to Rapidly Characterize Folding and Binding Interactions
Published on: November 21, 2017
Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations
Hugo Gattuso1, Elise Dumont2, Christophe Chipot3
1Université de Lorraine - Nancy, Theory-Modeling-Simulation, UMR 7565, Structure et Réactivité des Systémes Moléculaires Complexes (SRSMC), Vandoeuvre-les-Nancy, France. Francois.Dehez@univ-lorraine.fr Antonio.Monari@univ-lorraine.fr and Centre National de la Recherche Scientifique, Theory-Modeling-Simulation, UMR 7565, Structure et Réactivité des Systémes Moléculaires Complexes (SRSMC), Vandoeuvre-les-Nancy, France.
Abstract:
We report the investigation of the thermochemical properties of benzophenone interacting with B-DNA studied by all-atom molecular dynamic simulations. In particular, we determine the binding free energy for two competitive binding modes, minor groove binding and double insertion. Our results allow us to quantitatively resolve for the first time the mode of binding of this paradigmatic photosensitizer, indicating a marked preference for minor groove binding. Furthermore, we have settled a protocol allowing for the determination of binding energies in the case of non-covalent interaction with DNA, in particular, tackling the non-trivial problem of the strong reorganization of the DNA imposing extended statistical sampling. Our contribution paves the way to the systematic determination of the thermochemical properties of drugs or pollutants interacting with DNA.
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