A5003123087- Ionic liquids properties and applications
- Computational Drug Discovery Methods
- Protein Structure and Dynamics
- Enzyme Catalysis and Immobilization
- Organic Light-Emitting Diodes Research
- Organic Electronics and Photovoltaics
- Biotin and Related Studies
- Spectroscopy and Quantum Chemical Studies
- Conducting polymers and applications
- Thermodynamic properties of mixtures
- Phase Equilibria and Thermodynamics
- Analytical Chemistry and Chromatography
- Microbial Metabolic Engineering and Bioproduction
University of Udine
2023-2025
Ankara University
2019
(1) Background: Electrostatics plays a capital role in protein–protein and protein–ligand interactions. Implicit solvent models are widely used to describe electrostatics complementarity at interfaces. Electrostatic the interface is not trivial, involving surface potentials rather than charges of surfacial contacting atoms. (2) Results: The program bluues_cplx, here conjunction with software NanoShaper compute molecular surfaces, has been electrostatic properties 756 189 complexes along...
The study of solid–liquid equilibria offers critical insights into the molecular interactions between constituents in binary mixtures. Predicting these often requires comprehensive thermodynamic models, yet simplified approaches can provide valuable perspectives. In this work, we explore application Bragg–Williams model to mixtures leading formation eutectic solvents. This relies on a single parameter—the molar energy change upon mixing compounds—and demonstrates noteworthy features:...
Lauroylcholine chloride is the product of lipase catalysed esterification a choline chloride/glucose/water (2 : 1 1) reactive natural deep eutectic solvent (R-NADES).
Biomolecular electrostatics is of key importance for biological function and recognition. The continuum electrostatic model based on the Poisson-Boltzmann (PB) equation has been widely used to study biomolecular electrostatics. solution PB gives potential over space enclosing molecule(s) interest, typically obtained at points a suitable grid. Generalized Born (GB) provide useful approximation by solving numerically equation. main advantage GB approach express energy system as sum pairwise...