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1 pKa values are noticeably different for both amino acids
2 racy of these predictions is approximately 1 pKa unit and allows for a comparison of the acidity betw
3 lated from the two-proton P(+)-Fe(III)(OH2)2 pKa(obs) and the porphyrin oxidation potentials, despite
11 is demonstrated that this residue exhibits a pKa of 10.5 +/- 0.1 that is insensitive to the presence
13 NMR measurements indicated that D46 has a pKa of 5.6, approximately 2 units above the expected pKa
15 neutral forms of kyotorphin, resulting in a pKa value that is similar to the one obtained in water.
18 ion state of residue D198, which possesses a pKa above 8 and functions as a general acid to initiate
20 l when G40 has an elevated pKa rather than a pKa shifted toward neutrality, although a balance among
21 e pKa of DLNPs, indicating that DLNPs with a pKa close to 6.3 could generally produce more protein in
23 linear free energy relationship between acid pKa and second-order rate constants is observed for weak
24 are similar or more acidic than acetic acid (pKa = 13.5 (3(1)), 9.5 (3(2)), 7.3 (3(3)) vs 12.6 (HOAc)
29 es for biophysical studies, as their altered pKa values, relative to histidine, allow for studies of
30 optimization focused on reducing the amidine pKa while optimizing interactions in the BACE1 active si
34 nd its dependence upon the concentration and pKa of the external Bronsted acid proton source (water,
35 free-energy relationship between log kon and pKa, which provides information on the free-energy lands
37 ods for calculating reduction potentials and pKa's for molecular electrocatalysts, as well as insight
39 cular mechanical free energy simulations and pKa calculations, as well as experimental measurements o
41 s (determined through cyclic voltammetry and pKa measurements) rule out a stepwise mechanism, and kin
42 lated through use of a weak acid (anilinium, pKa = 10.6 in CH3CN) to avert protonation of the singly
45 important, ionizable group with an apparent pKa of 7.5, which corresponds to the general base in cat
49 alt buffer solutions, a drop of the apparent pKa from 7.6 to 5.6 was observed, whereas intrinsic pKa
52 conformational changes to raise the apparent pKa of protonated nucleobases to values above physiologi
55 using the pH(abs)(H(2)O) values and aqueous pKa values than by using the alternative means of expres
59 ar compounds and seven weak acids and bases (pKa = 3-5.2) selected from among industrial chemicals an
60 , pH-jump spectrophotometry revealed a basic pKa of 10.0 for the Fe(IV)-O-H of APO-II, indicating tha
62 hts further explain the relationship between pKa and chloride anion affinity of these receptors that
64 to deprotonate very weakly acidic C-H bonds (pKa > 40), generating carbon-centred nucleophiles that r
65 onated imidazolium state, but its calculated pKa is too low for this to provide the means to create a
66 olecule at particular pH based on calculated pKa values and provides the downloadable file in PQR for
69 with a perturbed pKa suggest that side chain pKa values inferred from routine NMR sample pH optimizat
70 ors contribute to the rise of the side-chain pKa (> 6) and to reduced polarity around the TM3 C termi
72 ially open beta-barrel where the chromophore pKa of 6.8 is shifted by over 20 units from that of the
75 within the range reported for the conducting pKa value of the His37 tetrad, we believe that this inte
76 ule can productively influence conformation, pKa, intrinsic potency, membrane permeability, metabolic
78 indicate aqueous acid dissociation constant (pKa) values of 1.5 +/- 1 for NH3Cl(+), 0.8 +/- 1 for NH3
79 two resolved proton dissociation constants (pKa's) of 7.1 and 5.4, which differ from the TM result b
80 groups with low acid dissociation constants (pKa) as the main contributors to zeta-potentials and thu
81 These results support a mechanism of D198 pKa elevation through the unexpected sharing of a proton
82 n dA* is flanked by dA, the increased dA(*+) pKa results in DNA damage arising from hole transfer.
86 The selection of calculated descriptors (pKa, EHOMO, and Eox) was based on validation with experi
87 two self-assembling DBS-acids have different pKa values, and as such, their self-assembly is triggere
92 with the catalytic activity better than DMSO pKa values and appear to be a better measure of aciditie
93 found to increase with their basicity (i.e., pKa of their conjugated acids, BH(+)), consistent with t
95 atalysis is optimal when G40 has an elevated pKa rather than a pKa shifted toward neutrality, althoug
96 termination of the hydricities and estimated pKa's of the Rh(I) hydride complexes using the appropria
98 .6, approximately 2 units above the expected pKa of aspartate, due to a hydrogen-bond between protona
101 potential and pH plot occurred at the first pKa of succinic acid (pH 4.2), indicating succinate as t
103 ith the decrease in water concentration from pKa values of 3.8 in water to approximately 4.8 in water
105 e-associated glycine-conjugated GC and GCDC (pKa values of approximately 3.9), no differences in the
106 hways gradually reduces as the leaving group pKa increases and creates mechanistic ambiguity for reac
107 plore the effect of modulating leaving group pKa on the competition between solvent- and substrate-as
110 NMR spectra allow the extraction of four H37 pKas and show that the pKas are more clustered in the mu
112 ts are able to activate substrates with high pKa values, but background reactions are often unavoidab
114 ccess to experimentally supported very high (pKa > 40) basicities in acetonitrile, which cannot be di
118 hat the His-27 tetrad protonates with higher pKa values than His-19, indicating that the solvent-acce
120 We show that it is 9.14, one of the highest pKa values ever reported for this amino group, providing
122 reduction substantially increases the His378 pKa Consistent with coupling between ASQ formation and H
123 H2(+) + X(-)) and allows very weak acids HX (pKa >/= 7.0) that cannot normally be detected by SCAC to
124 discussed a role for an elevated compound II pKa in diminishing the compound I reduction potential.
126 tronger acids, however, further increases in pKa do not correlate to increases in rate constants.
127 ximum (lambdamax) at pHs above the indicator pKa (the negative logarithm of the acid dissociation con
128 act angle titrations demonstrate interfacial pKa shifts for the lipid phosphate but not for the amine
130 oblem in light of new knowledge on intrinsic pKa values obtained over the past decade using ab initio
131 m 7.6 to 5.6 was observed, whereas intrinsic pKa modeled with surface pH calculated from Gouy-Chapman
132 -tRNA cleavage revealed a single ionization (pKa approximately 8.7) important for catalysis, consiste
133 al microenvironment around D97 to affect its pKa, as corroborated with observations of changes in pro
134 r residues in the moiety would influence its pKa, but how the surrounding environment in which the TM
136 in a specific binding pocket that raises its pKa toward neutrality, juxtaposes its N3 with the O5' to
137 elationship was discovered between the known pKa's of strong acids and the computed numbers of micros
139 on known analyte properties (lipophilicity, pKa, and polar surface area) using one preliminary exper
140 differed with regard to their lipophilicity, pKa values, and the size of their hydrophilic moiety.
143 NPs that contained ionizable lipids with low pKa and unsaturated hydrocarbon chains showed the highes
144 The strong influence of thiols with low pKa values emphasizes the relevance of the protonation s
145 revealed that Lys79 has an abnormally lower pKa compared with other Lys residues, implying that the
147 tallography revealed a significantly lowered pKa of Tyr7 and how pH and Tyr proximity to Zn affect hy
148 tant (k(2)) increased at pH above the lowest pKa value of naringenin, indicating deprotonated naringe
149 We showed that NAC and acetic acid at pH < pKa can penetrate the matrix and eventually kill 100% of
150 bound Mg(2+)(H2O)5 complex lowers the lysine pKa and engages the NAD(+) alpha phosphate, but the beta
153 nvironment causes a shift of the microscopic pKa at the N3 position of A1 toward neutrality by approx
156 ulfoglucosamine is explored through (1)H NMR pKa measurements but is not supported by the experimenta
160 ases in THF, reaching a pKalpha (estimate of pKa) of 35 and spanning more than 30 pKa units, has been
163 structures vary smoothly across the range of pKas studied and that the pathways remain discrete mecha
165 ained by mutating a residue with a perturbed pKa suggest that side chain pKa values inferred from rou
166 are present in sufficient proportions (pH = pKa +/- 1.6): (i) self-/autocatalysis and (ii) sequentia
167 one to assess the ionized form of phenytoin (pKa~8.2) that corresponds to a negatively monocharged io
168 in the presence of a base, and the potential-pKa method considers stepwise transfer of a proton and t
169 , probing their 1 e(-) reduction potentials, pKa values, and 2 e(-)/2 H(+) reduction potentials.
170 MMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qua
175 ing to an enhanced basicity of the pyridine (pKa* approximately 12) and enhanced acidity of pyrrole (
176 imately 12) and enhanced acidity of pyrrole (pKa* approximately 8-9) enabling excited-state proton tr
185 purpose [Hammett sigma constants (sigma(-)), pKas of the amines, and energies of the highest occupied
188 ructed showing metal acids above the solvent pKa scales and organic acids below to summarize a large
189 roxide complex transitions to a new species (pKa = 13.1) with Mossbauer parameters that are indicativ
191 mcb compounds had very similar ground state pKa's of 2.31 +/- 0.07, and their characterization enabl
194 contributed to suppression of the substrate pKa The same residues were critical for enzymatic cataly
195 c C-H bonds of ketone and alkyne substrates (pKa from 18.7 to 28.8) was found at room temperature.
196 y self-sorted nanostructures based on subtle pKa differences, whereas HCl addition leads to a rapid f
199 t hydrophilicity and hydrophobicity, surface pKa of the sorbent, and chemical structure of the parent
212 low and N atom oxidation processes above the pKa value of the substituted aniline's conjugate acid.
215 ard neutrality, although a balance among the pKa's of A-1, G40, and the nonbridging oxygen is essenti
220 vated Ascaris eggs when the pH was below the pKa for the acids, causing them to exist primarily in th
228 udy we use NMR spectroscopy to determine the pKa for the N-terminal alpha-amino group of methionine1
229 independently varied by changing either the pKa of the base or the reduction potential (E degrees )
230 g the electronic mechanism, we estimated the pKa of surface-bound carboxylic groups and the relative
232 predictions found an opposite trend for the pKa change, suggesting that surface pH does not account
234 as reflected in a prominent decrease in the pKa of the primary proton acceptor residue (D97) and slo
235 However, reduction of 3.5 pH units in the pKa of Y21 increases the rate of dark state recovery by
236 reviously been attributed to a change in the pKa value of surface immobilized groups from that of sol
237 partially offset by opposite changes in the pKa, leading to modest differences in BDE among the thre
240 led to the pyridinyl nitrogen, increases the pKa of the pyridine nitrogen and stabilizes the pyridini
241 e different upon changing, for instance, the pKa of the acid HA versus the concentration or partial p
243 red for proofreading; one helps to lower the pKa of the attacking water molecule, and the other helps
248 lytic" metal coordination complex lowers the pKa of the lysine nucleophile and stabilizes the transit
249 Mg(2+)(H2O)5 coordination complex lowers the pKa of the lysine nucleophile and stabilizes the transit
252 yrosine (F-Tyr) analogues that modulated the pKa and reduction potential of Y21 by 3.5 pH units and 2
253 have developed an approach that monitors the pKa variations of ionizable residues over the course of
256 tivity for Na(+) Theoretical analysis of the pKa values of ion-coordinating acidic amino acid residue
257 the pH and ionic strength of the BGE on the pKa and actual mobility of each constituent in the syste
258 (P113S) appear to result from optimizing the pKa of Tyr-111, which acts as the catalytic acid during
259 chemical methods are employed to predict the pKa's of several families of dual hydrogen-bonding organ
261 e ternary redox switch enables us to set the pKa to three different values, encompassing more than se
267 large pKa change of the imine similar to the pKa changes observed in bacteriorhodopsin and visual ops
269 externally accessible factors that tune the pKa of its embedded charged residue, specifically its pr
271 xternally controllable factors in tuning the pKa of TMP-embedded charged residues is important for bi
273 expression in the liver correlated with the pKa of DLNPs, indicating that DLNPs with a pKa close to
274 e of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and
275 xtraction of four H37 pKas and show that the pKas are more clustered in the mutant channel compared t
276 lectronic features, were prepared, and their pKa values were determined using the bracketing indicato
277 O) values is possible if the change of their pKa values with solvent composition change is taken into
278 s indicate that the amine groups shift their pKa values due to the confined environment upon adsorpti
280 n(3+) -bound water protons even though their pKa 's are much higher than the observed CEST or T2ex ef
281 ere are links between pKa(LAC) and pKa(THF), pKa(DCM), pKa(MeCN) for neutral and cationic acids.
283 ation between intrinsic reactivity and thiol pKa, and the absence of deuterium solvent kinetic isotop
289 n the crossover frequencies corresponding to pKa differences in the phenylboronic acid derivatives di
290 on enabled accurate determination of the two pKa values for the commonly utilized dcb ligand, pKa1 =
291 relation with hydrophobicity (log P values), pKa, and the inverse calculated surface tension was sign
292 induced desorption mechanism associated with pKa of the functionalized ligand as responsible for the
293 en fiber and water of anionic compounds with pKa approximately 5 (i.e., alkyl carboxylates) was domin
294 S-nitrosylation show little correlation with pKa values predicted from structures, although flanking
295 ized S = 9/2 forms as a function of pH, with pKa values in the range 8.3-9.0, because of protonation
297 hotoreaction was observed, the change in Y21 pKa led to a 4000-fold increase in the rate of dark-stat
298 e, we directly explore the effect of the Y21 pKa on dark state recovery by replacing Y21 with fluorot
300 rast to AppABLUF, modulation in the Tyr (Y8) pKa has a profound impact on the forward photoreaction.