2 papers
physics.chem-ph2020
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin
Marco Pezzella, Krystel El Hage, Michiel J. M. Niesen +4
The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found…
physics.chem-ph2019
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…