ライフサイエンスコーパス: ionizable

1 s to show how Coulombic interactions between ionizable 2,3-diaminopropionic acid (Dap) side chains ca

2 ent triplex stability uniquely observed with ionizable 4-amino substituent on proline enables one to

3 e (ACQ) substructure and a separate positive ionizable amine component.

4 be generated through a single hydrophobic-to-ionizable amino acid replacement that generates a partia

5 Due to ionizable amino acid residues present on the solvent-exp

6 The siroheme is surrounded by several ionizable amino acid residues that facilitate the bindin

7 proposed that involve distinct and conserved ionizable amino acid residues, one a glutamate, and the

8 als of mean force (PMF) between all possible ionizable amino acid side chain pairs in various protona

9 The role of ionizable amino acid side chains in the bovine rhodopsin

10 acid residues 18-25 of Ost4p were mutated to ionizable amino acids and defects were observed in the i

11 Effects of ionizable amino acids on spectroscopic properties and el

12 articles (LNPs), particularly those based on ionizable amino-lipids, are commonly adopted.

13 h we replaced Arg-197 with citrulline, a non-ionizable analog.

14 of new expressions for the retention time of ionizable analytes.

15 bout local and nonlocal interactions between ionizable and nonionizable residues in the growing famil

16 The observed correlations between ionizable and nonionizable residues in this segment sugg

17 gram revealed the importance of two negative ionizable and one positive charge feature for both aryl-

18 elopment of TK models is required for polar, ionizable, and easily biotransformed compounds.

19 The majority of pharmaceuticals are ionizable, and freshwaters can have a range of pH values

20 th the liposomal delivery of poorly soluble, ionizable anticancer agents.

21 inated diamond surfaces contain few, if any, ionizable carbon-oxygen functionalities (e.g., carboxyli

22 To investigate the effect of adding ionizable carboxylic acid groups, such as those found in

23 ue virus serotypes (DEN-80E) formulated with ionizable cationic lipid nanoparticles (LNPs).

24 Ionizable cationic lipids are critical components involv

25 ters and the subsequent performance of those ionizable cationic lipids in in vivo studies would be be

26 hobic regions, H-bond acceptor sites, and an ionizable (cationic) feature as key determinants for lig

27 We prepared formulations of lipoplexes with ionizable, cationic or zwitterionic lipids, externally c

28 d for the extract's fractionation due to the ionizable character of its constituents.

29 les typically contain an abundance of easily ionizable chemical groups, there is a gap in understandi

30 ng approach for characterizing the uptake of ionizable chemicals from water and sediments into aquati

31 port better characterization of the risks of ionizable chemicals in the aquatic environment.

32 mined experimentally for 12 neutral and five ionizable chemicals.

33 DDTC abstracts the Pt atom to generate ionizable complexes that can be imaged by MALDI MSI.

34 response factor values indicated that highly ionizable components of aquatic DOM mixtures are more hy

35 and have lower molecular weight than poorly ionizable components.

36 and high-throughput extraction of ionic and ionizable compounds from biofluids.

37 kes it suitable for quantitative analysis of ionizable compounds from small-volume samples.

38 Separation of ions or ionizable compounds with pure water as eluent and detect

39 urfaces, and very strong hydrogen bonding of ionizable compounds with surface functional groups.

40 rovide the isolation and preconcentration of ionizable compounds within the vesicle interior.

41 he efficient profiling of (highly) polar and ionizable compounds.

42 ophobicity of the buffer on the retention of ionizable compounds.

43 compounds and may not predict the uptake of ionizable compounds.

44 blished method to increase the solubility of ionizable drug candidates.

45 rin (LMWH) as a model for highly soluble and ionizable drugs and a 3 x 3 full factorial design to pre

46 ndem approach can likely be extended to more ionizable drugs and may eventually be utilized in view o

47 e preferred method for optimizing loading of ionizable drugs in liposomes as measured by drug-to-lipi

48 Ionizable drugs were taken up by FIGCS; a strong positiv

49 valuable information about the speciation of ionizable drugs, with phenytoin as a model example.

50 Water-soluble and readily ionizable (electrospray ionization) substances, 185 in t

51 hin-films can be directly immersed in highly ionizable environments and used as flow-through heating

52 ating element can prevent CNT degradation in ionizable environments such as high-salinity brines.

53 lternate enzyme pathways that utilize either ionizable enzyme residues (self-rescue) and/or exogenous

54 Pulses and cereals showed high level of ionizable Fe.

55 dels indicate the importance of two negative ionizable features, one hydrophobic feature, and one hal

56 However, ionizable flanking residues destabilized the TM configur

57 252C, D275C, and D279C enzymes depend on the ionizable form of the same group as in wild-type enzyme

58 date, potent FXR agonists share a negatively ionizable function that might compromise their pharmacok

59 Tetracycline contains ionizable functional groups that manifest several specie

60 chains extend along the surface and the two ionizable functionalities (a phosphate and an amine) sit

61 with full shielding of the analytes from the ionizable functionalities and excellent chromatographic

62 te-co-ethylene dimethacrylate) layer with no ionizable functionalities and required 2 min.

63 ometer nanotubes, and projects two different ionizable functionalities into the lumen.

64 This channel, which contains ionizable functionalities, enabled the first dimension s

65 experimental findings in saccharides bearing ionizable functionality.

66 0.5) obtained for tPA revealed an additional ionizable group (pKa, 6.0-6.2) affecting the reaction.

67 on of Lys-443 identified this residue as the ionizable group at pKa approximately 8.1 apparent in the

68 The multilayer structure and ionizable group composition was finely tuned by changing

69 The rational regulation of the pK(a) of an ionizable group in a synthetic device could be achieved

70 No other ionizable group in the active site is likely responsible

71 The mutation does not eliminate the ionizable group in the ES complex (pKa = 8.9) but does c

72 arby base, we conclude that L-proline is the ionizable group in the ES complex and that amino acids a

73 y virtue of beta-branching, and also bear an ionizable group in the side chain.

74 zation or global unfolding when the internal ionizable group is charged.

75 teady-state kinetic studies indicate that an ionizable group on the enzyme with a pK of 6.4 must be u

76 The ability to make a single ionizable group photobasic or photoacidic through ligand

77 e that Glu-19 comes in close contact with an ionizable group that has a pK(a) of approximately 6.7 wh

78 We also demonstrated that PikDH2 has a key ionizable group with a pK(a) of 7.0 and can be irreversi

79 on of ACL with [gamma-(33)P]-ATP revealed an ionizable group with a pK(a) value of ~7.5, which must b

80 se kinetic data are consistent with a single ionizable group with a pKa near 9.5 promoting the Lys 73

81 tified at least one catalytically important, ionizable group with an apparent pKa of 7.5, which corre

82 his class of sigma(1) ligands are a positive ionizable group, a H-bond acceptor group, two hydrophobi

83 ith a neutral residue does not eliminate the ionizable group, although the observed pK(a) is 1 or 2 p

84 structures, where at least one metal ion, an ionizable group, and the conformation of the phosphate b

85 e pH versus k(cat)(DHS) profile revealed two ionizable groups (pK(a1) = 7.9 +/- 0.1, and pK(a2) = 9.3

86 mation of the alkaline conformer, with other ionizable groups acting as secondary modulators.

87 n be applied to systems of a large number of ionizable groups and the computational cost scales linea

88 s with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively wit

89 Many functionally essential ionizable groups are buried in the hydrophobic interior

90 lectric constants reported by these internal ionizable groups are high because they reflect conformat

91 ed under conditions of pH where the internal ionizable groups are in the neutral state.

92 ble groups are shifted; many of the internal ionizable groups are probably neutral at physiological p

93 Internal ionizable groups are quite rare in water-soluble globula

94 hat the pK(a) values of most of the internal ionizable groups are shifted; many of the internal ioniz

95 The pK(a) values of internal ionizable groups are usually very different from the nor

96 om accumulation of mutations that introduced ionizable groups at internal positions, followed by evol

97 These results show that several ionizable groups besides the Schiff base imine are affec

98 Paradoxically, ionizable groups buried in the hydrophobic interior of p

99 the flavin couples suggests the presence of ionizable groups coupled to the flavin redox/protonation

100 enzymes and other proteins that use internal ionizable groups for functional purposes could have evol

101 Except for Arg-66, these internal ionizable groups have unusual pKa values and are neutral

102 lectrostatics method are not useful to treat ionizable groups in cases where pK(a) values are governe

103 Estimation of the pKa values of all the ionizable groups in GLP-1 suggest it is the protonation/

104 rness the free energy of folding to position ionizable groups in highly specific environments that st

105 mists are interested in the pK values of the ionizable groups in proteins and how these pK values dep

106 Internal ionizable groups in proteins are relatively rare but the

107 iew what has been learned about pK values of ionizable groups in proteins from experimental studies a

108 The ionizable groups in proteins with the lowest pKs are the

109 Kinetic analysis implicated two ionizable groups in the catalytic mechanism, which we po

110 forming the salt bridge and the rest of the ionizable groups in this protein.

111 ry different from the normal pK(a) values of ionizable groups in water.

112 and have been shown to be important whenever ionizable groups interact with hydrophobic environments.

113 agnetic probes based on the incorporation of ionizable groups into the structure of persistent triary

114 gen TAM probes based on the incorporation of ionizable groups into the TAM structure.

115 gen TAM probes based on the incorporation of ionizable groups into the TAM structure.

116 ble to those of naturally occurring internal ionizable groups involved in catalysis and biological H(

117 alysis and the existence of three additional ionizable groups involved in substrate binding.

118 icate that protonation of ligand and protein ionizable groups is coupled to the complex formation bet

119 tionally intensive, solvent accessibility of ionizable groups is displayed, from which the user can i

120 We find that the energetic cost of burying ionizable groups is rather modest.

121 y decreasing the pH (protonation of multiple ionizable groups is required) or by addition of volume e

122 the ability of proteins to tolerate internal ionizable groups might be a property common to many prot

123 ictated in part by the protonation states of ionizable groups on PLP and the reacting substrates and

124 nated surfaces as surrogates for charged and ionizable groups on silica-mineralizing organic matrices

125 w a detailed model of protonation states for ionizable groups on the cofactor, substrates, and nearby

126 e explored several strategies of introducing ionizable groups on the lipopeptide, as well as the syst

127 is124 are embedded in a network of polar and ionizable groups on the surface of staphylococcal nuclea

128 oatings with a high surface concentration of ionizable groups onto the surface of the paper fibers in

129 fication of the BODIPY fluorophore core with ionizable groups or substitution at the boron center.

130 in-label was found to be unaffected by other ionizable groups present in side chains of unstructured

131 rstanding how to control the charge state of ionizable groups represents a powerful yet straightforwa

132 The ionizable groups responding to changes in pH have recent

133 of the marked shifts in the pK(a) values of ionizable groups that can occur in an enzyme active site

134 al structural adaptations are not needed for ionizable groups to exist stably in the hydrophobic inte

135 CD), a beta-cyclodextrin derivative carrying ionizable groups to render propofol amenable to iontopho

136 ergy landscape of proteins by using internal ionizable groups to stabilize partially unfolded states.

137 o examine the unusual properties of internal ionizable groups we measured the pK(a) of glutamic acid

138 se and of 10 variants with internal polar or ionizable groups were performed to investigate systemati

139 stent with the pK(a) of the highest of three ionizable groups which modulate formation of the histidi

140 Consequently, the ionizable groups will have similar environments in the t

141 ed, depending on the ionization state of two ionizable groups with apparent pK values of 6.2 and 8.3.

142 how that nucleotidyl transfer depends on two ionizable groups with pK(a) values of 7.0 or 8.2 and 10.

143 ce of the fast phase kinetic data shows that ionizable groups with pKa values near 6.8 and 9 modulate

144 PS inhibition both consisted of two negative ionizable groups, a positive charge feature and an endoc

145 approximately 6.6 and has unmasked two other ionizable groups, besides the ligand replacing Met 80, t

146 an-field approach to quantify the density of ionizable groups, GAG concentration, and cross-linking d

147 For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sit

148 work affects the electrostatic properties of ionizable groups, the tautomeric state and the pK(a) val

149 79-heme alkaline conformer involves only two ionizable groups.

150 om temperature in bilayers of molecules with ionizable groups.

151 ine conformational transition requires three ionizable groups.

152 ve an inherently high tolerance for internal ionizable groups.

153 of iso-1-cytochrome c are triggered by three ionizable groups.

154 et of 22 proteins each of which contains <30 ionizable groups.

155 onal cost scales linearly with the number of ionizable groups.

156 ntain spatially conserved networks of buried ionizable groups.

157 loyed to fine tune the hydrophobicity of the ionizable hydrophobic block, which led to a desired tran

158 bond acceptor, hydrogen bond donor, positive ionizable, hydrophobic) of these femtomolar-acting compo

159 These findings also suggest that ionizable intramembrane residues may serve regulatory ro

160 Percent ionizable iron and bioavailability was found maximum wit

161 The ionizable LA alkylamino heads interact primarily by van

162 The alkylamino head of ionizable LA molecules was docked closer to the selectiv

163 e high-pH form occurs by deprotonation of an ionizable ligand bound to Mn3+, implicated to be a water

164 A new series of alkenyl amino alcohol (AAA) ionizable lipid nanoparticles (LNPs) capable of deliveri

165 Libraries of ionizable lipid nanoparticles (LNPs) have been designed

166 Special (lipid) delivery: The role of the ionizable lipid pK(a) in the in vivo delivery of siRNA b

167 ere, we developed a combinatorial library of ionizable lipid-like materials to identify mRNA delivery

168 Complexes formed between the new ionizable lipids and mRNA, DNA, or siRNA were characteri

169 LNPs that contained ionizable lipids with low pKa and unsaturated hydrocarbo

170 linical investigations, as an alternative to ionizable lipids.

171 vivo studies and were compared to benchmark ionizable LNPs (iLNPs).

172 ll-established sets of both nonionizable and ionizable low molecular weight probe solutes to demonstr

173 and size distributions of highly and poorly ionizable material in the sample.

174 ve an abundant portion of hydrophobic poorly ionizable material.

175 ceptable analyte recovery in the presence of ionizable matrix components.

176 the regiochemistry of benzannulation and the ionizable moieties afford (iv) tunable deep-red to NIR e

177 Tetracycline possesses multiple ionizable moieties and forms complexes with Ca(2+).

178 highly hydrophobic microenvironments of the ionizable moieties in crystal structures.

179 The ionizable moieties of the buried Glu-Lys pair are 2.6 A

180 selectivity by imparting hydrophilicity and ionizable moieties that can exclude coions.

181 anced ionization by transformation of a less-ionizable molecule to an easily ionizable one.

182 icle, we report a novel method to screen for ionizable molecules with high HSA binding affinity based

183 ay play a critical role in the permeation of ionizable molecules, including pharmaceuticals and drug-

184 d with an "interior" layer consisting of the ionizable monomer, 2-acrylamido-2-methyl-1-propanesulfon

185 ive holographic sensors were fabricated from ionizable monomers incorporated into thin, polymeric, hy

186 made of sequence-controlled hydrophobic and ionizable monomers on the inner surface of solid-state n

187 rporated into "smart" hydrogel films bearing ionizable monomers, were used to monitor the pH change r

188 marked differences in the removal of polar, ionizable MPs at different operational pHs during activa

189 alitatively with the neutral fraction of the ionizable MPs.

190 tic structural optimization of uncharged but ionizable N-substituted 2-hydroxyiminoacetamido alkylami

191 The ionizable NH2 substituent at C4 in R/S configuration is

192 PR probe (IMTSL-PTE) containing a reversibly ionizable nitroxide tag attached to the lipids' polar he

193 ubstrates (e.g. colchicine or paclitaxel) or ionizable non-Pgp substrates (e.g. cisplatin or carbopla

194 se they either are nonfluorescent or lack an ionizable OH group.

195 used to generate end-functionalized acetoxy ionizable oligomers for the structural deciphering of di

196 on of a less-ionizable molecule to an easily ionizable one.

197 s that show pH dependence cluster around the ionizable ones.

198 Derivatization makes small, poorly ionizable or retained analytes amenable to reversed phas

199 Uptake and effects of ionizable organic chemicals (IOCs) that are weak acids i

200 ter knowledge of biotransformation rates for ionizable organic compounds (IOCs) in fish is required t

201 minants of emerging concern are polar and/or ionizable organic compounds, whose removal from engineer

202 ffects in studying accumulation of polar and ionizable organic contaminants and their metabolites.

203 Numerous ionizable organic micropollutants contain positively cha

204 also capable of the detection of most major ionizable organic molecules in typical aquatic mixtures,

205 conclude that pH-dependent removal of polar, ionizable organic MPs in activated sludge systems is les

206 The stepwise synthesis of ionizable p-tert-butylcalix[5]arenes 1a.H and 1b.H, feat

207 However, it is unknown whether such ionizable permeants dynamically neutralize at the membra

208 The concentrations of 14 ionizable PFAS ( summation operatorPFAS) in freshly depo

209 umnavigation expedition, and analyzed for 14 ionizable PFASs, including perfluorooctanoate (PFOA), pe

210 iated mechanism of MDR was not found for non-ionizable Pgp substrates (e.g. colchicine or paclitaxel)

211 dels to predict the pH-dependent toxicity of ionizable pharmaceuticals in embryos of the zebrafish Da

212 The extent of this poorly ionizable pool of carbon is unknown, is presumably varia

213 dine, fluoxetine, and gemfibrozil, and other ionizable PPCPs, to confirm the utility of both models.

214 Neither ionizable propionate side chain proved to be essential t

215 tudies provide insight into the roles of the ionizable propionate side chains in substrate discrimina

216 ction between the aqueous sodium ion and the ionizable proton of the organic acid.

217 yrins, which are neutral macrocycles without ionizable protons, also showed interesting coordination

218 In this lesson, an ionizable residue in a [4Fe-4S]-protein that causes a pH

219 ts, although specific contacts through gamma-ionizable residue side chains are not essential for esta

220 eic acid complexes there exists at least one ionizable residue that changes its charge state upon lig

221 is abolished upon protonation of an unknown ionizable residue that exhibits a pK(a) of 7.3.

222 d species and apparent pK(a) values for each ionizable residue, we show that C3d-CR2(SCR1-2) recognit

223 ent as a direct measure of the mass of total ionizable residue.

224 he pH midpoints (pH(m)) of the amides in the ionizable residues (Asp or Glu) and, consequently, the s

225 sample side-chain protonation states of five ionizable residues (Asp, Glu, His, Tyr, Lys) on-the-fly

226 Our results show that the ionizable residues (E18, R48, and R28) surrounding C106

227 r for sequences flanked by different charged ionizable residues (Lys, His, Asp).

228 thways for proton transfer between conserved ionizable residues along the center of the membrane doma

229 ococcal nuclease (SNase) mutants with buried ionizable residues and probed their dynamics in differen

230 few backbone amides adjacent to the internal ionizable residues are broadened.

231 Pairs of aromatic residues and flanking ionizable residues are involved in nucleoside binding.

232 These ionizable residues are likely the structural basis for t

233 Presumably for this reason, ionizable residues are usually excluded from the hydroph

234 The effective pK(a)s of ionizable residues around the BNC are evaluated in Rhodo

235 irus family reveals evolutionarily conserved ionizable residues at all regions along the chain and su

236 We examined the effect of ionizable residues at positions flanking the hydrophobic

237 This suggests that buried ionizable residues can trigger conformational fluctuatio

238 (CpHMD(MSlambdaD)) to investigate the buried ionizable residues comprehensively and to elucidate thei

239 Alanine substitution of these ionizable residues decouples protonation and hampers the

240 As the pKa of ionizable residues depends on their environment, it repr

241 region, where approximately one out of five ionizable residues experiences substantial pK change reg

242 ade with this method concerning the roles of ionizable residues for allosteric communication can then

243 Although membrane proteins often rely on ionizable residues for structure and function, their ion

244 elix interface among the TM domains involved ionizable residues from all three chains, the TM arginin

245 t remains open up to pH 9.0 by replacing key ionizable residues from the N and C termini of KcsA with

246 By varying pH, shifts with ionizable residues fully charged or uncharged were measu

247 nges upon ligand binding for a total of 5899 ionizable residues in 20 protein-protein, 20 protein-sma

248 Of the nine essential buried ionizable residues in BR, six are conserved in HR.

249 inding is appreciable: on average, 6% of all ionizable residues in protein-small molecule complexes,

250 mine required for catalysis and the roles of ionizable residues in the active site in amine oxidation

251 There are a number of conserved hydrophilic, ionizable residues in the active site, all of which must

252 us propose that the overall configuration of ionizable residues in the channel that may orient water

253 exogenous buffer and assuming no additional ionizable residues in the PT pathway, indicates the like

254 has been what the protonation states of the ionizable residues in the substrate-binding active-site

255 s separation arises from the distribution of ionizable residues of MscS and suggests a specific, yet

256 otein design in elucidating the influence of ionizable residues on a particular redox system, an impo

257 ansport intermediary from the active site to ionizable residues on the rim of the active site, reveal

258 approach that monitors the pKa variations of ionizable residues over the course of molecular dynamics

259 Ionizable residues play essential roles in proteins, mod

260 Ionizable residues play key roles in the molecular mecha

261 The tuning of the pK(a) of ionizable residues plays a critical role in various prot

262 ever, is known to contain a larger number of ionizable residues than the OmpF channel.

263 ctions through the protonation states of the ionizable residues that can change upon binding.

264 ally relevant pH range of 4-8, the number of ionizable residues that experience substantial pK change

265 We also find that the number of ionizable residues that undergo a change in protonation

266 Reproducing the pK(a) of these buried ionizable residues using continuum electrostatic calcula

267 Of all 36,192 ionizable residues, 93.5% were predicted to be ionized.

268 philic active site of the B-isozyme with two ionizable residues, C280 and D281, replacing the neutral

269 three BR acids, D85 in a central cluster of ionizable residues, D96, nearer the intracellular, and E

270 e element is coupled to proton uptake by two ionizable residues, H196 and E203, located at the protei

271 rization of the chromophore is controlled by ionizable residues, primarily the Schiff base and Asp97.

272 lying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those resi

273 l microenvironment on the proton affinity of ionizable residues, we have engineered individual lysine

274 cooperativities that exist between polar and ionizable residues.

275 DFT predictions of J(CH) and J(CC) values in ionizable saccharides.

276 (1) containing a dansyl group in the proton-ionizable side arm has been employed in selective sensin

277 table conformations) and mutations involving ionizable side chains (which could have affected proton-

278 t or slightly higher for proteins containing ionizable side chains deeply buried in the core and expe

279 Other amino acids with ionizable side chains had variable effects.

280 These ionizable side chains titrate with pK(a) values of 5.7,

281 0.6 unit for proteins containing few buried ionizable side chains to 1.0 unit or slightly higher for

282 utagenic screen of all amino acids harboring ionizable side chains within this domain to investigate

283 to estimate the protonation state of native ionizable side chains, that anion-selective-type sequenc

284 loop, but contains a large cluster of acidic ionizable side chains.

285 two synthesized hexamers, having neutral and ionizable side chains.

286 nuclease variants I92E and I92K, in which an ionizable side-chain is placed in the hydrophobic core o

287 ible, replacing buried, non-hydrogen bonded, ionizable side-chains with non-polar side-chains is an e

288 The calculation of pK(a) values for ionizable sites in proteins has been traditionally based

289 ependent segment with the highest density of ionizable sites in the disordered ensembles of fragments

290 to the detection of particulates composed of ionizable species (organic or inorganic) in gaseous envi

291 nerally involves a pyrolysis step to produce ionizable species.

292 ting that complex formation stabilizes their ionizable states, whereas the histidines are predicted t

293 he most potent of which mimic the acidic and ionizable structure of the enzyme's natural substrate, a

294 xperimental values in saccharides bearing an ionizable substituent.

295 rporate into phospholipid bilayers, with the ionizable sulfonamide exposed to the aqueous interface a

296 It has been suggested that ionizable switches involving the carboxylate side chains

297 A better understanding of the TK of ionizable test compounds is essential to allow assessmen

298 e vicinity of the retinal Schiff base is not ionizable, the yield of 9-cis species at low pH shows a

299 pped-flow methods to probe the nature of the ionizable "trigger" group for this conformational change

300 In the present study, a new series of ionizable vectors, derived from naturally occurring amin