Search results for " Protonation"

In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification

2022

International audience; Although botulinum neurotoxins (BoNTs) are among the most toxic compounds found in nature, their molecular mechanism of action is far from being elucidated. A key event is the conformational transition due to acidification of the interior of synaptic vesicles, leading to translocation of the BoNT catalytic domain into the neuronal cytosol. To investigate these conformational variations, homology modeling and atomistic simulations are combined to explore the internal dynamics of the sub-types BoNT/A1 (the most-used sub-type in medical applications) and BoNT/E1 (the most kinetically efficient sub-type). This first simulation study of di-chain BoNTs in closed and open s…

Modeling S-carboxymethyl-L-cysteine protonation and activity coefficients in sodium and tetramethylammonium chloride aqueous solutions by SIT and Pit…

2007

Solubility and acid–base properties of S-carboxymethyl-l-cysteine (carbocysteine, ccys) in NaClaq and tetramethylammonium chloride, (CH3)4NClaq ,a tt =2 5 ◦ C and at different ionic strengths were investigated. Solubility was studied at 1.0 ≤ I (mol L −1 ) ≤ 5.0 for NaClaq and 1.0 ≤ I (mol L −1 ) ≤ 3.0 for (CH3)4NClaq, while potentiometric measurements (by ISE-H + , glass electrode) were performed at 0.1 ≤ I (mol L −1 ) ≤ 5.0 for NaClaq and 0.5 ≤ I (mol L −1 ) ≤ 3.0 for (CH3)4NClaq. Solubility data allowed us to determine Setschenow constants and activity coefficients of neutral carbocysteine (H2ccys). Dependence on ionic strength and ionic medium of protonation constants and activity coeff…

Modeling ATP protonation and activity coefficients in NaClaq and KClaq by SIT and Pitzer equations.

2006

Abstract The acid–base properties of Adenosine 5′-triphosphate (ATP) in NaCl and KCl aqueous solutions at different ionic strengths (0  I  / mol L − 1  ≤ 5 for NaCl aq , 0  I  / mol L − 1  ≤ 3 for KCl aq ) and at t  = 25 °C were investigated. A selection of literature data on ATP protonation constants and on activity isopiestic coefficients was performed, together with new potentiometric measurements (by ISE-H + , glass electrode). Both literature and new experimental data were used to model the dependence on ionic strength and ionic medium of ATP protonation by SIT (Specific ion Interaction Theory) and Pitzer equations. In addition to values of first and second ATP protonation constants in…

From over-stoichiometric to sub-stoichiometric enantioselective protonation with 2-sulfinyl alcohols: A view in perspective

2005

A general study of the enantioselective protonation of prochiral enolates with 2-sulfinyl alcohols is reported. The modification of reaction conditions to reduce drastically the amount of chiral proton source needed to obtain a good enantiomeric excess is reported. The effects of the different factors controlling the stereoselectivity are clearly established. Different protocols for enolate generation are compared. Medio Simon, Mercedes, Mercedes.Medio@uv.es ; Aleman Lopez, Pedro Antonio, Pedro.Aleman@uv.es ; Gil Tomas, Jesus Javier, Jesus.J.Gil@uv.es ; Asensio, Aguilar Gregorio, Gregorio.Asensio@uv.es

Protonation Constants of Halloysite Clay Nanotubes

2015

Halloysite is one of the most interesting nano-structured clay materials. It is similar to kaolin but has a hollow tubular structure that can be attributable to particular crystallization conditions. Typically, halloysite nanotubes (HNTs) are formed by 15 – 20 aluminosilicate layers, has a length of 1 ± 0.5 μm and inner and outer diameters of 1 - 30 and 30 - 50 nm, respectively [1,2]. In each layer the SiOH and the AlOH groups are disposed on the external and the internal surfaces, respectively. The particular structure of HNTs makes this kind of material very useful for different purposes in several fields. Among the various applications, worth of mention are: i) their use as additive for …

Adducts of free-base meso-tetraarylporphyrins with trihaloacetic acids: Structure and photostability

2020

Abstract Four diverse meso-tetraarylporphyrins in the form of diprotonated adducts with trifluoro-, trichloro-, tribromoacetic acids and acetic acid were investigated in benzene solution. Despite similar structural distortion of the chromophore system due to protonation, the respective adducts demonstrated different photostability when exposed to UV irradiation. The trifluoro- and trichloroacetic adducts, and the acetic acid one, showed some common features both molecular and in the mechanism of photodegradation. However, the tribromo-derivative decayed according to a different kinetic scheme, revealing a considerable impact of the bromine atoms upon the pyrrole units of the porphyrin macro…

Acid-base properties of halloysite clay nanotubes in NaCl medium

2014

Modelling of protonation constants of halloysite clay nanotubes in various aqueous media, at different ionic strengths

2015

In the last decade nanoparticles have assumed more and more importance because of their particular properties mainly due to the nanometer-scale dimensions that confer them a large surface/volume ratio. Among nanomaterials one of the most studied is the halloysite that, as well as the other natural clay minerals is safe for human and environmental friendly. Halloysite is abundant and cheap and is present in large deposits worldwide like those in New Zealand, France, Belgium and China [1,2]. It is similar to kaolin but has a hollow tubular structure that can be attributable to particular crystallization conditions. Typically, halloysite nanotubes (HNTs) are formed by 15 – 20 aluminosilicate l…

Modeling the acid-base properties of molybdate(VI) in different ionic media, ionic strengths and temperatures, by EDH, SIT and Pitzer equations

2017

This paper reports the results of a study on the determination of the protonation constants of MoO42 −, in NaClaq, NaNO3aq, KClaq, at different ionic strengths (0 < I/mol dm− 3 ≤ 5.0 in NaClaq, 0 < I/mol dm− 3 ≤ 3.0 in NaNO3aq and KClaq) and temperatures (278.15 ≤ T/K ≤ 318.15 in NaClaq, only 298.15 K in NaNO3aq and KClaq), by potentiometric (ISE-H+ glass electrode) and spectrophotometric (UV/Vis) titrations. After a critical analysis of results and literature findings, the proposed speciation model takes into account the formation of two monomeric and four heptameric species, namely: MoO4H−, MoO4H2, (MoO4)7H86 −, (MoO4)7H95 −, (MoO4)7H104 − and (MoO4)7H113 −. Due to the complexity of…

Speciation of trialkyltin(IV) cations in natural fluids

2004

The hydrolysis of (CH(3))(3)Sn(+), (C(2)H(5))(3)Sn(+) and (C(3)H(7))(3)Sn(+) has been studied in a Synthetic Seawater (SSW) ionic medium simulating the major composition of natural seawater, at different salinities (5 less than or equal to S less than or equal to 45), and at t = 25 degreesC. Interactions with anionic components of SSW, considered as single sea salt, are determined by means of a complex formation model. By potentiometric measurements (ISE-H(+) and ISE-F(-) electrodes), the model has been extended to also consider interactions of organotins with carbonate and fluoride ions, which are other important components of seawater. Literature and new values of hydrolysis constants in …