A5010725861- Drug Solubulity and Delivery Systems
- Protein Interaction Studies and Fluorescence Analysis
- Surfactants and Colloidal Systems
- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Analytical Chemistry and Chromatography
- Material Dynamics and Properties
- Pharmacological Effects of Natural Compounds
- Pharmacogenetics and Drug Metabolism
- Enzyme Structure and Function
- Phase Equilibria and Thermodynamics
- Microbial Metabolic Engineering and Bioproduction
- Eicosanoids and Hypertension Pharmacology
- Lipid Membrane Structure and Behavior
Centre National de la Recherche Scientifique
2016-2019
Inserm
2017-2019
Laboratoire d’Imagerie Biomédicale
2016-2019
Sorbonne Université
2017-2018
Délégation Paris 7
2017
Sorbonne Paris Cité
2017
Université Paris Cité
2017
The effect of different treatments the nonbonded interactions in simulations employing recently introduced GROMOS-compatible 2016H66 force field is evaluated based on calculations carried out with GROMACS software. This done considering four thermodynamic and transport properties (pure liquid density, vaporization enthalpy, surface-tension coefficient, self-diffusion constant) 58 organic liquids representative chemical groups alcohol, ether, aldehyde, ketone, carboxylic acid, ester, amine,...
Most therapeutic targets are proteins whose binding sites hydrophobic cavities. For this reason, the majority of drugs under development molecules exhibiting low solubility in water. To tackle issue, a few percent cosolvent, such as dimethyl sulfoxide (DMSO), is usually employed to increase drug during screening process. However, published studies dealing with effect adding DMSO showed that affinity ligands systematically underestimated. better understand DMSO, there need studying its on...
Polyoxyethylene glycol alkyl ether amphiphiles (CiEj) are important nonionic surfactants, often used for biophysical and membrane protein studies. In this work, we extensively test the GROMOS-compatible 2016H66 force field in molecular dynamics simulations involving lamellar phase of a series CiEj namely C12E2, C12E3, C12E4, C12E5, C14E4. The reproduce qualitatively well monitored structural properties their experimental trends along surfactant series, although some discrepancies remain,...
Protein flexibility is often implied in binding with different partners and essential for protein function. The growing number of macromolecular structures the Data Bank entries their redundancy has become a major source structural knowledge universe. analysis variability through available redundant target, called multiple target conformations (MTC), obtained using experimental or modeling methods under biological conditions sources one way to explore flexibility. This improve understanding...