41 citations · 48 across the 3 of their papers we have counts for
5 papers
Probing Extended Recognition Sites in Zn-Metalloproteins via Quantum Chemistry and Polarizable Molecular Dynamics
Nohad Gresh, Jean-Philip Piquemal
Zn-metalloproteins play vital roles in numerous metabolic processes, making them high-value targets for structure-based drug design. To advance these efforts, it is useful to unrav…
Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators
Krystel El Hage, Giovanni Ribaudo, Louis Lagardère +6
GC-rich sequences are recurring motifs in oncogenes and retroviruses, and could be targeted by non-covalent major-groove therapeutic ligands. We considered the palindromic sequence…
Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth +4
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulat…
Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields
Sehr Naseem-Khan, Nohad Gresh, Alston Misquitta +1
What is the best reference quantum chemical approach to decipher the energycomponents of the total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular…
Quantum-Chemistry based design of halobenzene derivatives with augmented affinities for the HIV-1 viral G4/C16 base-pair
Perla El Darazi, Léa El Khoury, Krystel El Hage +4
The HIV-1 integrase (IN) is a major target for the design of novel anti-HIV inhibitors. Among these, three inhibitors which embody a halobenzene ring derivative (HR) in their struc…