Daniel Borgis
École Normale Supérieure
23 Papers
46 Citations
Daniel Borgis is an academic researcher from École Normale Supérieure. The author has contributed to research in topics: Solvation & Chemistry. The author has an hindex of 14, co-authored 23 publications. Previous affiliations of Daniel Borgis include University of Évry Val d'Essonne & Université Paris-Saclay.
Chat about Author
Papers
Modeling Protein-Protein Recognition in Solution Using the Coarse-Grained Force Field SCORPION.
TL;DR: SCORPION appears as a useful tool to study protein-protein recognition in a solvated environment and a new Polarizable Coarse-Grained Solvent (PCGS) model, which is computationally efficient, consistent with the protein CG representation, and yields accurate electrostatic free energies of proteins.
56
Proton conduction: Hopping along hydrogen bonds
TL;DR: First-principles simulations have revealed that the mechanism by which proton conduction occurs in orthophosphoric acid has some unusual features.
50
A polarizable coarse-grained water model for coarse-grained proteins simulations
TL;DR: In this paper, a numerically efficient coarse-grained water model is introduced, where the solvent is represented by polarizable pseudo-particles embedding three water molecules, and the particles carry induced dipoles that are made sensitive to the solute electric field, but not to each other.
47
Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects.
TL;DR: A revised and improved version of the efficient polarizable force‐field/coarse grained solvent combined approach is described, and a new formulation of the energy term handling the nonelectrostatic interactions among the pseudo‐particles is proposed to reproduce the energetic and structural response of liquid water due to the presence of a hydrophobic spherical cavity.
41
Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory
TL;DR: A new method coupling a quantum description of the solute using electronicdensity functional theory with a classical grand-canonical treatment of the solvent using molecular density functional theory is proposed, providing a detailed molecular picture of the evolution of the liquid solvent structure along the reaction pathway.