Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in
diluted aqueous solutions. In particular, we exploit a fully polarizable quantum …
diluted aqueous solutions. In particular, we exploit a fully polarizable quantum …
A Computational Workflow to Predict Biological Target Mutations: The Spike Glycoprotein Case Study
P Cozzini, F Agosta, G Dolcetti, A Dal Palù - Molecules, 2023 - mdpi.com
The biological target identification process, a pivotal phase in the drug discovery workflow,
becomes particularly challenging when mutations affect proteins' mechanisms of action …
becomes particularly challenging when mutations affect proteins' mechanisms of action …
Dissecting Bonding Interactions in Cysteine Dimers
Neutral (n) and zwitterionic (z) forms of cysteine monomers are combined in this work to
extensively explore the potential energy surfaces for the formation of cysteine dimers in …
extensively explore the potential energy surfaces for the formation of cysteine dimers in …
Encapsulation of Astatide by a water cage
A 512 cage of (H2O) 20 consisting of 30 hydrogen bonds encapsulates Astatide with little
geometrical distortion. The cage is marginally destabilized but the non-covalent interactions …
geometrical distortion. The cage is marginally destabilized but the non-covalent interactions …
Water Maintains the UV–Vis Spectral Features During the Insertion of Anionic Naproxen and Ibuprofen into Model Cell Membranes
UV–vis spectra of anionic ibuprofen and naproxen in a model lipid bilayer of the cell
membrane are investigated using computational techniques in combination with a …
membrane are investigated using computational techniques in combination with a …
Encapsulation of charged halogens by the 5 12 water cage
This study focuses on the encapsulation of the entire series of halides by the 512 cage of
twenty water molecules and on the characterization of water to water and water to anion …
twenty water molecules and on the characterization of water to water and water to anion …
Microsolvation versus encapsulation in mono, di, and trivalent cations
The effects of the formal charge in the stability and bonding of water cavities when solvating
a cation are studied here using [X (H2O) 20] q+ clusters starting with the well known 512 …
a cation are studied here using [X (H2O) 20] q+ clusters starting with the well known 512 …
Initial recognition and attachment of the Zika virus to host cells: A molecular dynamics and quantum interaction approach
The zika virus (ZIKV), transmitted to humans from the bites of Aedes Aegypti and Aedes
Albopictus mosquitoes produces Zika fever and neurodegenerative disorders that despite …
Albopictus mosquitoes produces Zika fever and neurodegenerative disorders that despite …
Microsolvation of electrons by a handful of ammonia molecules
Microsolvation of electrons in ammonia is studied here via anionic NH 3 n− clusters with n=
2–6. Intensive samplings of the corresponding configurational spaces using second-order …
2–6. Intensive samplings of the corresponding configurational spaces using second-order …
Cation⋯ anion bonding interactions in 1–Ethyl–3–Methylimidazolium based ionic liquids
E Correa, D Montaño, A Restrepo - Chemical Physics, 2022 - Elsevier
The potential energy surfaces for the interactions between the [EMIM]+ cation (1–ethyl–3–
methylimidazolium) with the series of acetate, bromide, and tetrafluoroborate anions are …
methylimidazolium) with the series of acetate, bromide, and tetrafluoroborate anions are …