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Protonation Equilibrium in the Active Site of the Photoactive Yellow Protein [PDF]

open access: yesMolecules, 2021
The role and existence of low-barrier hydrogen bonds (LBHBs) in enzymatic and protein activity has been largely debated. An interesting case is that of the photoactive yellow protein (PYP).
Pablo Campomanes, Stefano Vanni
doaj   +5 more sources

Equilibrium constants and protonation site for N-methylbenzenesulfonamides [PDF]

open access: yesBeilstein Journal of Organic Chemistry, 2011
The protonation equilibria of four substituted N-methylbenzenesulfonamides, X-MBS: X = 4-MeO (3a), 4-Me (3b), 4-Cl (3c) and 4-NO2 (3d), in aqueous sulfuric acid were studied at 25 °C by UV–vis spectroscopy.
José A. Moreira   +3 more
doaj   +6 more sources

Protonation Equilibrium of Linear Homopolyacids [PDF]

open access: yesKemija u Industriji, 2015
The paper presents a short summary of investigations dealing with protonation equilibrium of linear homopolyacids, in particularly those of high charge density.
Požar J.
doaj   +2 more sources

Towards Accurate Prediction of Protonation Equilibrium of Nucleic Acids. [PDF]

open access: yesJ Phys Chem Lett, 2013
The role of protonated nucleotides in modulating the pH-dependent properties of nucleic acids is one of the emerging frontiers in the field of nucleic acid biology. The recent development of a constant pH molecular dynamics simulation (CPHMDMSλD) framework for simulating nucleic acids has provided a tool for realistic simulations of pH-dependent ...
Goh GB, Knight JL, Brooks CL.
europepmc   +4 more sources

Fluoroquinolones: A micro-species equilibrium in the protonation of amphoteric compounds

open access: yesEuropean Journal of Pharmaceutical Sciences, 2016
The knowledge of the speciation of fluoroquinolones is of great actuality for the implications on the activity, bioavailability and pharmacokinetics. Literature reports a number of contrasting evaluations on the existence of tautomeric forms of mono-protonated species, described by a set of protonation micro-constants. Here the protonation sequence and
Maria Antonietta Zoroddu   +2 more
exaly   +6 more sources

Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations

open access: yesFrontiers in Molecular Biosciences, 2022
Protein-ligand binding processes often involve changes in protonation states that can be key to recognize and orient the ligand in the binding site. The pathways through which (bio)molecules interplay to attain productively bound complexes are intricate ...
Helena Girame   +2 more
doaj   +1 more source

Arsenate Removal from Aqueous Media Using Chitosan-Magnetite Hydrogel by Batch and Fixed-Bed Columns

open access: yesGels, 2022
The removal of arsenate ions from aqueous solutions at near-neutral pH was carried out using chitosan-magnetite (ChM) hydrogel beads in batch systems. Equilibrium isotherms and kinetic studies are reported.
Ilse Paulina Verduzco-Navarro   +5 more
doaj   +1 more source

Proton-rich Nuclear Statistical Equilibrium [PDF]

open access: yesThe Astrophysical Journal, 2008
Proton-rich material in a state of nuclear statistical equilibrium (NSE) is one of the least studied regimes of nucleosynthesis. One reason for this is that after hydrogen burning, stellar evolution proceeds at conditions of equal number of neutrons and protons or at a slight degree of neutron-richness.
Seitenzahl, I. R.   +5 more
openaire   +3 more sources

Micro-Analytical Study of a Zeolites/Geo-Polymers/Quartz Composite, Dielectric Behaviour and Contribution to Brønsted Sites Affinity

open access: yesCeramics, 2022
The chemical and mineralogical surface properties of a brick-derived composite were examined by using an environmental scanning electron microscopy (ESEM) equipped with an energy dispersive X-ray spectrometer (EDS).
Abdel Boughriet   +6 more
doaj   +1 more source

Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models

open access: yesJ, 2021
The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significantly
Ryo Fujiki   +4 more
doaj   +1 more source

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