the protonation constant values of salicylic and 5-nitrosalicylic acid werestudied by a combinationof spectrophotometric and potentiometric methods at 25 °c in wide range of ionic strength. the ionicstrength of solutions was kept constant by sodium perchlorate as background electrolyte at 0.10 to 3.0 moldm-3. potentiometer was calibrated according to gran method at each of ionic strength. the p...

The influence of hydrogen bonding (HB) and protonation on an intramolecular charge transfer (ICT) compound, such as N,N-dimethyl-4-(phenylimino-methyl)-aniline (NMe2-4PmA) in the ground and excited state with two protic solvents 2,2,2-trifluoroethanol (TFE) and 2,2,2-trichloroethanol (TCE) is investigated. Mono HB and mono protonation complexes with TFE and TCE both in the ground state as well ...

Structure-based virtual screens were carried out against beta-secretase (BACE1) to investigate the impact of ligand protonation on screening efficacy. A comparative evaluation of the performance and its dependence on ligand protonation states docking by Surflex, eHiTS, GOLD, and FlexX-Pharm was performed. Virtual screening performed by FlexX-Pharm (EF(1%)=69) and Surflex (EF(1%)=58) provided th...

Enantioselective protonation is a common process in biosynthetic sequences. The decarboxylase and esterase enzymes that effect this valuable transformation are able to control both the steric environment around the proton acceptor (typically an enolate) and the proton donor (typically a thiol). Recently, several chemical methods to achieve enantioselective protonation have been developed by exp...

The solute-solvent interactions of L-Cysteine and L-Methionine have been studied pH metrically in various concentrations (0.060.0% v/v) 1, 4-Dioxane-water mixture maintaining an ionic strength of 0.16 mol L-1 at ambient conditions. The protonation constants have been calculated with the computer program MINIQUAD75 and the best fit chemical models are selected based on statistical parameters. Li...

The charge distribution in a molecule is crucial in determining its physical and chemical properties. Aminobenzoic acid derivatives are biologically active small molecules, which have two possible protonation sites: the amine (N-protonation) and the carbonyl oxygen (O-protonation). Here, we employ gas-phase infrared spectroscopy in combination with ion mobility-mass spectrometry and density fun...

Correct protonation of titratable groups in biomolecules is crucial for their accurate description by molecular dynamics simulations. In the context of constant pH simulations, an additional protonation degree of freedom is introduced for each titratable site, allowing the protonation state to change dynamically with changing structure or electrostatics. Here, we extend previous approaches for ...

The misfolding of the prion protein (PrP) to aggregated forms is linked to several neurodegenerative diseases. Misfolded oligomeric forms of PrP are associated with neurotoxicity and/or infectivity, but the molecular mechanism by which they form is still poorly understood. A reduction in pH is known to be a key factor that triggers misfolded oligomer formation by PrP, but the residues whose pro...

The solute-solvent interactions of L-glutamic acid and L-methionine have been studied in 0–60% V/V 1,2-propanediolwater media using the pH-metric method. The protonation constants have been calculated with the computer program MINIQUAD75. Selection of the best fit chemical model of the acid-base equilibria is based on standard deviation in protonation constants and residual analysis using cryst...

The protonation constants of alanine and alanine methyl ester were determined in different aqueous solutions of 1,4-dioxane containing (0-50% v/v), using a potentiometric method at 25o C and constant ionic strength 0.1 mol.L-1 (NaCl). The protonation constants were analyzed in terms of Kamlet, Abboud and Taft (KAT) parameters. The results show that the effect of β is higher in comparison with t...