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

5 6 anion hydrogen bond with increasing phenol proton affinity.

6 at accompany incremental increases in phenol proton affinity.

7 s with a pyridine moiety possessing moderate proton affinity.

8 sing several liquid reagents with increasing proton affinities.

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

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

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

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

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

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

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

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

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

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

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

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

21 Proton affinity and acidity values are computed and meas

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

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

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

25 The calculated proton affinity and redox potentials of the intermediate

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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