Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics

Krystel El Hage; Jean-Philip Piquemal; Zeina Hobaika; Richard Maroun; Nohad Gresh

Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics

Krystel El Hage ¹ Jean-Philip Piquemal ² Zeina Hobaika ³ Richard Maroun ³ Nohad Gresh ⁴

1 Department of Chemistry, University of Basel

2 LCT - Laboratoire de chimie théorique

3 LBPA - Laboratoire de Biologie et de Pharmacologie Appliquée

4 PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02126859
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 6:53:32 AM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics

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Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics

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