ライフサイエンスコーパス: proton affinity

1 th small molecular volume and high gas-phase proton affinity.

2 hese complexes is consistent with its higher proton affinity.

3 iff base nitrogen position, orientation, and proton affinity.

4 with an inert gas with a substantially lower proton affinity.

5 its proton to formate, which has much higher proton affinity.

6 6 anion hydrogen bond with increasing phenol proton affinity.

7 at accompany incremental increases in phenol proton affinity.

8 s with a pyridine moiety possessing moderate proton affinity.

9 nature, but almost all have relatively high proton affinities.

10 sing several liquid reagents with increasing proton affinities.

11 rd-layer hydrogen bonding, led to bases with proton affinities 20 kcal mol(-1) greater than that of b

12 Hence, all multitopic NHCs showed proton affinity (252.3-267.4 kcal/mol) and CuCl binding

13 ak for CA was observed because of its higher proton affinity (873 kJ mol(-1)) compared to NH(3) (854

14 uracil is found to produce a decrease in the proton affinity, an increase in the alkali metal ion bin

15 )-pai interactions in the observed trends in proton affinities and acidities of 2,6-diarylphenols.

16 , determines the interspecies differences in proton affinities and also the time course of ASIC1 macr

17 ormation in the gas phase are validated from proton affinities and from other experimental data.

18 Calculations of proton affinities and of the strength of association wit

19 essentially contribute to observed trends in proton affinities and pKa values of 2,6-diarylanilines.

20 On the basis of computed G2 energies, proton affinities and related thermodynamic parameters w

21 ficult to reconcile with the known gas-phase proton affinities and solution phase pK(a)'s of aspartic

22 The proton affinities and the corresponding pK(a) values in

23 We suggest that amines with large proton affinities and/or metals with weaker MH bond stre

24 Proton affinity and acidity values are computed and meas

25 a permanent charge on the molecule, its low proton affinity and acidity, and its low abundance under

26 ere have also been many efforts to correlate proton affinity and deprotonation with host properties.

27 1) via a thermodynamic cycle by carrying out proton affinity and electron-binding energy measurements

28 The calculated proton affinity and redox potentials of the intermediate

29 ng only Mn ions in the cubane has the lowest proton affinity and that the average relaxation energy p

30 Calculations determining the gas-phase proton affinity and the pK(a) in acetonitrile both indic

31 lecules and the relevance of tuning both the proton affinity and the steric hindrance of the probe to

32 ich shows that protonation in the gas phase (proton affinity) and polarity in solution, expressed as

33 theory (DFT) calculations of the geometries, proton affinities, and binding energies were performed f

34 l anions and their hydrogen-atom affinities, proton affinities, and electron binding energies are rep

35 , the structure of CcO, experimentally known proton affinities, and equilibrium constants of intermed

36 df,2p) provided the enthalpies of formation, proton affinities, and gas-phase basicities for gaseous

37 the inherent differences in tautomerization, proton affinities, and lability.

38 and ligand substitution reactions, gas-phase proton affinities, and microscopic solution pK(a)() valu

39 influence of halogenation on the acidities, proton affinities, and Watson-Crick base pairing energie

40 y (E(aroma)), strength of carbene lone pair, proton affinity, and CuCl binding energy.

41 Fermi edge, enthalpy of formation, band gap, proton affinity, and thermal/chemical stability were pro

42 icals formed by electron predators have high proton affinities (approximately 1400 kJ/mol for the 3-n

43 Their respective proton affinities are estimated to be 195.2 and 195.8 kc

44 Newly measured acidities and proton affinities are reported and used to ascertain tau

45 and biradicals to reference bases with known proton affinities as a function of time in Fourier-trans

46 s the understanding of ORR by uncovering the proton affinity as a new factor and provides a new model

47 lts in new organic superbases with gas phase proton affinities between 286 and 293 kcal mol(-1), thus

48 ogen bond increases, and the closely matched proton affinity between the active site and the reaction

49 and electrostatic interactions lower the Glu proton affinity by at least 5 kcal/mol.

50 Synchrotron-diffraction experiments and proton-affinity calculations clearly suggest that a pref

51 bstituted with functional groups having high proton affinity can serve as derivatization reagents to

52 Its high membrane permeability and proton affinity cause ammonia to accumulate inside acidi

53 , e.g. frog, shark, and fish, ASIC1 has high proton affinity compared with the mammalian channel.

54 liminates the discrimination against the low proton affinity compounds in the ionization process, rea

55 on the C(100)-2 x 1 surface and the surface proton affinity concept are discussed based on our theor

56 gand due to opposing reduction potential and proton affinity contributions to the H-atom abstraction

57 ariations in structures, resonance energies, proton affinities, core ionization energies, frontier mo

58 The ionization energies and proton affinities correlate linearly, but there are four

59 mett analysis revealed that pK(a) values and proton affinities correlate well with Hammett sigma valu

60 As the difference in proton affinity decreases, the strength of the hydrogen

61 chanical calculations indicates that a large proton affinity difference ( approximately 36 kcal/mol),

62 ociation can be interpreted as a decrease of proton affinity down a group in the periodic table.

63 w the delivery of anions with relatively low proton affinities during the ESI droplet formation can s

64 The bond dissociation enthalpies, proton affinities, electron transfer enthalpies, ionisat

65 e Delta(5)-3-ketosteroid isomerase to have a proton affinity equal to a solution pK(a) of 10.05 +/- 0

66 plemented by theoretical calculations of the proton affinity, fluoride affinity, and ionization poten

67 s in the plasma membrane and by the apparent proton affinities for activation and steady-state desens

68 local acidification to open ASIC1 relies on proton affinity for desensitization.

69 extracellular domain decreases the apparent proton affinity for steady-state desensitization and ret

70 Matrixes with a range of proton affinities from 809 to 866 kJ/mol were investigat

71 emical properties (tautomerism, acidity, and proton affinity) have been measured and calculated for a

72 roperties (tautomeric energies, acidity, and proton affinity) have been measured and calculated for a

73 The C(4)-C(6) lactone enols show gas-phase proton affinities in the range of 933-944 kJ mol(-)(1) a

74 ytic reaction, imposed by gas-phase reactant proton affinities in transition state analogues, does no

75 er, the accurate determination of side chain proton affinity in proteins by experiment and theory rem

76 e placed on allene, both the hydride and the proton affinities increased.

77 yde) that produce anions with high gas-phase proton affinity increased ESI(-) responses.

78 The proton affinity is 227 +/- 3 kcal mol(-1) (GB = 219 +/-

79 idic amino acids are stationary anions whose proton affinity is modulated by conformational changes,

80 ber of protons loaded into the PLS; if their proton affinity is too low, less than one proton is load

81 The average proton affinity (logK(H)) and binding site heterogeneity

82 The gas-phase proton affinities of 1-3 are over 30 kcal/mol higher tha

83 metries, B3LYP/6-31G(d)//B3LYP/6-31G(d), and proton affinities of 2-azabicyclo[3.2.1]octa-3,6-diene,

84 The gas-phase proton affinities of 21 different potential superbases w

85 hod was benchmarked against the experimental proton affinities of 44 nitrogen bases.

86 Herein, we report structures and proton affinities of a diverse set of Troger's base twis

87 as-phase techniques were used to measure the proton affinities of all three radical anions and the el

88 In GMO bilayers, however, proton affinities of gA and the dioxolane-dimer were sig

89 the product ions was found to depend on the proton affinities of ketene and substituted benzenes, an

90 Chloride and D(2)O increase the proton affinities of key amino acid residues.

91 d-1 must relate to unassigned differences in proton affinities of metal and adjacent amino acid sites

92 The (gas phase) proton affinities of several carbenes were compared, the

93 in CCl(4) and CDCl(3) are reported, and the proton affinities of the anionic components of the salts

94 ragmentation was found to correlate with the proton affinities of the atmospheric molecules studied.

95 The relative proton affinities of the bases are computed at PBE1PBE/6

96 tructure due to the increasing difference in proton affinities of the constituent molecules and the i

97 For unsolvated peptides the proton affinities of the N-terminus and the backbone car

98 The proton affinities of the neutral triradicals (and DMDS)

99 The trend in proton affinities of the two surfaces is explained in te

100 sing number of species has made evident that proton affinities of these channels vary across vertebra

101 The electron binding energy and proton affinity of 1*- were determined by bracketing exp

102 molecule can change from a hyperbase with a proton affinity of 324.6 kcal mol(-1) to a very strong h

103 SI) oxyanion hole to systematically vary the proton affinity of an active site hydrogen bond donor wh

104 of Asp-85, deprotonation of X' increases the proton affinity of Asp-85 by shifting its pKa from 2.6 t

105 r may be responsible for the increase in the proton affinity of Asp-85 through M and N/O, which is cr

106 In the S200V/S201V double mutant, the proton affinity of E286 is increased, which slows down b

107 is the result of an increase of the apparent proton affinity of E286, which, in turn, prevents the ti

108 that it is simply the 6 kcal mol(-1) higher proton affinity of F(-) that enables this base to engage

109 bromide complexes in broad strokes, the high proton affinity of fluoride introduces strong anharmonic

110 ity-switch models, which focus on changes in proton affinity of groups along the transport chain duri

111 s energetically less attractive, because the proton affinity of hypoxanthine is less than that of ade

112 effect of the local microenvironment on the proton affinity of ionizable residues, we have engineere

113 iving force associated with a more favorable proton affinity of its mu3-oxo moiety generated by reduc

114 ar correlation was also observed between the proton affinity of KSI's active site and the catalytic r

115 with the more stable lactim tautomer and the proton affinity of N3 of the base lesion.

116 The gas phase acidity and proton affinity of nucleobases that are substrates for t

117 The gas-phase acidity and proton affinity of nucleobases that are substrates for t

118 We have bracketed the acidity and proton affinity of OMG, which were previously unknown.

119 r model that strongly suggests the intrinsic proton affinity of one of the Tyr residues in the networ

120 e resin illustrated the critical role of the proton affinity of resin moieties in regulating resin re

121 Given the much lower proton affinity of Se compared to that of S, the inflect

122 erse correlation with the polarizability and proton affinity of the AA.

123 ers influences catalytic rates less than the proton affinity of the alkene-like organic moiety at the

124 dduct ion was formed preferentially when the proton affinity of the analyte was close to that of NH3.

125 sitive electrospray ionization due to a high proton affinity of the AQC label.

126 rates correlate inversely with the computed proton affinity of the corresponding carbanions, enablin

127 the axial cysteine ligand in increasing the proton affinity of the ferryl oxygen of APO intermediate

128 However, the proton affinity of the heme a3 propionic acids primarily

129 We also find that the proton affinity of the most basic site of 1,N(6)-ethenoa

130 We measure the proton affinity of the most basic site of hypoxanthine t

131 eneous analogues, and with the structure and proton affinity of the n-donors.

132 or dimethylamino substituents increased the proton affinity of the parent molecule, and the cyano su

133 We systematically varied the proton affinity of the phenol using differing electron-w

134 rong hydrogen bond for catalysis matches the proton affinity of the protein to the intermediate.

135 As the proton affinity of the reagent increased, the protonated

136 nsition result in a dramatic increase in the proton affinity of the Schiff base, followed by its repr

137 on transfer reactions are rapid and that the proton affinity of VX is near the top of the scale.

138 In X(-)(H2O), the proton affinity of X(-) induces a low-energy XH...(-)OH

139 The increasing Ex proton affinity on binding the first Cl(-) reduces the c

140 The concept of proton affinity on semiconductor surfaces has been explo

141 For seven bases with proton affinities (PA) between 142 and 212.1 kcal/mol, t

142 during the PAH analysis; the compounds with proton affinities (PA) over 856 kJ/mol were detected as

143 or deprotonation of the protonated base) and proton affinities (PA, DeltaH for deprotonation of the p

144 p ( E(S-T) = -45 kcal/mol), a high gas-phase proton affinity (PA = 258 kcal/mol), and a preference fo

145 eltaE(S-T) = -45 kcal/mol), a high gas-phase proton affinity (PA = 258 kcal/mol), and a preference fo

146 The proton affinity (PA) of 18-crown-6 (18C6) is determined

147 The gas-phase acidity and proton affinity (PA) of 5-halouracils (5-fluorouracil, 5

148 The proton affinity (PA) of a neutral molecule is defined as

149 The proton affinity (PA) of a range of structurally differen

150 ether was determined for a series of E with proton affinity (PA) ranging from 659 kJ mol(-1) for C(6

151 )) energy gap of -25 kcal/mol, (2) gas-phase proton affinity (PA) value of 272 kcal/mol, (3) hard and

152 g sodium ion adduction is related to the low proton affinity (PA) values of the anions.

153 parameters, like gas-phase basicity (GB) and proton affinity (PA).

154 acidity (DeltaH(acid) and DeltaG(acid)) and proton affinity (PA, and gas phase basicity (GB)) of ade

155 Gas-phase proton affinities (PAs) and hydride affinities (HAs) of

156 The gas-phase proton affinities (PAs) of a series of novel diamidocarb

157 The proton affinities (PAs) of Gly and Ala are lower than th

158 idic, isomeric metabolites by attaching high proton affinity, piperidine-based chemical tags to each

159 iates depend on the properties of reactants (proton affinity), POM clusters (deprotonation enthalpy),

160 erties, such as deprotonation enthalpies and proton affinities, respectively, consistent with Born-Ha

161 AB absolute electronegativity, and gas-phase proton affinity rival those of ylide-stabilized N-hetero

162 y the binding of the cationic species to low proton-affinity sites in humic acid.

163 ne cation interaction with both low and high proton-affinity sites of humic acid and zwitterion inter

164 ic acid and zwitterion interaction with high proton-affinity sites.

165 s of the model were found to account for the proton affinity, solvation energies, and sterics.

166 of binding sites occupied by protons (i.e., proton affinity spectra) and parametrize the median intr

167 e curve positioning upon the exploitation of proton affinity spectra.

168 Notably, the proton affinity spectrum for untreated Sorocabinha River

169 ges are expected to underlie the low-to-high proton-affinity switch that drives gating of proton-boun

170 rminal ligand on this Mn(IV) provides a high proton affinity that could gate radical translocation to

171 imerization energy), the basicity parameter (proton affinity), the nucleophilicity parameters (N, Del

172 hod enables analyte ionization regardless of proton affinity, thereby decreasing ion suppression and

173 g requires that residues on a pathway change proton affinity through the reaction cycle to load and t

174 Our method ionizes peptides regardless of proton affinity, thus decreasing ion suppression and per

175 requires the control of redox potential and proton affinity to direct the mechanism, rate, and selec

176 t are formed due to matching of their pKa or proton affinity to that of the transition state.

177 dence on potential and pH is rooted into the proton affinity to the former/later O in *-O-OH.

178 th dependence and the contribution of matrix proton affinity to the MALDI process were investigated.

179 A comparison of the ionization energies and proton affinities, together with the results of electron

180 itutions at these positions shifted apparent proton affinity toward more acidic values.

181 enine, we examined its gas phase acidity and proton affinity using quantum mechanical calculations an

182 thine, we examined the gas-phase acidity and proton affinity using quantum mechanical calculations an

183 as no obvious correlation with the gas-phase proton affinity values of the analyte molecules, suggest

184 dels, we observed logarithmic dependences of proton affinity versus salt concentration of -0.96 +/- 0

185 wild-type channel originates from its strong proton affinity via the titration of the key residues D1

186 The apparent proton affinity was decreased for all mutants, most like

187 rge neutrality over a wide pH range, and low proton affinity which results in low electrospray interf