ライフサイエンスコーパス: be rationalized by

1 The VT transition profile is rationalized by (1) the degree of electronic communic

2 These results are rationalized by a Huckel model which includes bond-l

3 ch of TAML) catalysis of peroxide oxidations are rationalized by a two-step mechanism: Fe(III) + H2O2

4 ture with incommensurate modulation that can be rationalized by a 3 + 1-dimensional model.

5 enylpyrrolidine based dienophiles can easily be rationalized by a C2 symmetric transition state, seve

6 tion to access the benzofused azepines could be rationalized by a cascade reaction, including a nucle

7 This behavior could be rationalized by a change in conformational preference

8 endence for electron transfer that could not be rationalized by a change in distance or driving force

9 ide the micelle showed that this trend could be rationalized by a change in the orientation of the 4-

10 mates (chiral Weinreb amide equivalents) may be rationalized by a chiral relay mechanism.

11 The observed regio- and stereochemistry can be rationalized by a combination of kinetic and thermody

12 that the remarkable product distribution can be rationalized by a combination of surface-mediated for

13 gher than for related organic materials, can be rationalized by a combination of the thermodynamic dr

14 g strength of the Abeta(1-42) aggregates can be rationalized by a Cu(II) coordination sphere constitu

15 ion path time for different proteins can all be rationalized by a diffusive process that we modeled u

16 ose that the outcomes of these reactions can be rationalized by a dipole-minimized chair transition-s

17 andelate of LCHAO, GOX, FCB2, and MDH cannot be rationalized by a hydride transfer mechanism.

18 The loss in MS2 infectivity could be rationalized by a loss in genome integrity, which was

19 pecificity observed for the E461G mutant can be rationalized by a mechanism in which Glu-461 particip

20 This chiral cross-seeding can be rationalized by a model for seeded elongation featuri

21 human IAPP amyloid formation by rat IAPP can be rationalized by a model that postulates formation of

22 des of time, ranging from ~1 ns to ~mus, can be rationalized by a remodeling of its rugged free-energ

23 part from a simple shift in space, which can be rationalized by a time-space retardation in the ligan

24 of these tricarbontriphosphide radicals has been rationalized by a combination of experiments and DF

25 le the products formed in this reaction have been rationalized by a mechanism involving initial attac

26 This difference between hTK1 and TmTK is rationalized by a difference in the conformation of t

27 This finding is rationalized by a greater abundance of the unprotonat

28 The catalytic role of Arg-188 is rationalized by a hydrogen bond network close to the

29 The preference for loss of aryl radicals is rationalized by a hypothesis based on Bent's rules.

30 This is rationalized by a kinetic scheme coupling rapid confo

31 ter change in response to irradiation, which is rationalized by a larger number of photoinduced surfa

32 ere only monoalkylation products are formed, is rationalized by a mechanism involving the formation o

33 rovided, while the stability of the catalyst is rationalized by a particular conformation of the cis-

34 Regioselectivity is rationalized by a proposed mechanism that proceeds by

35 This preference is rationalized by a simple conceptual scheme based on t

36 The effect of our mutational studies was rationalized by a community analysis based on molecu

37 of 6 and 2',3',5'-tri-O-acetyl-8-NO(2)()Guo was rationalized by a mechanism invoking formation of th

38 be the anti-diastereomer, and its formation was rationalized by a polar Felkin-Anh model.

39 This idea was rationalized by a theoretical noncovalent interactio

40 These changes were rationalized by a model in which the pool of non-he

41 The findings were rationalized by a synergistic use of NMR experiment

42 e outliers whose transport properties, could be rationalized by (a) nonpassive permeability processes

43 ual example of rare-earth photochemistry can be rationalized by absorptions involving the (eta(3)-C5M

44 s reversal with more negative potentials can be rationalized by accounting for hydrogenated surfaces.

45 The effects of these mutations were rationalized by AlphaFold models of the CCR10 compl

46 The results are rationalized by an atomistic model that enables eval

47 iridium and osmium-osmium exchange rates can be rationalized by an analogue of the inner-sphere reorg

48 f that [NiFe]-hydrogenase can, however, also be rationalized by an energetically lower broken-symmetr

49 us factors, and the activation energy, could be rationalized by an environmentally coupled hydrogen t

50 K with an equilibrium constant below one can be rationalized by an unusual high phosphoryl transfer p

51 into a mass spectrometer is established and is rationalized by analogy to the atmospheric transmissi

52 This mechanistic bifurcation is rationalized by analysis of spin densities in key int

53 This unexpected high-pressure chemistry is rationalized by analyzing charge density and electron

54 not involve brominated intermediates and can be rationalized by assuming a relayed arenium cation att

55 nusual stereoselectivity of the reaction can be rationalized by assuming a stereospecific photochemic

56 strongest coadsorption preference, which can be rationalized by assuming the existence of an optimal

57 s and chemical reactivities of 11 and 12 can be rationalized by B3LYP/6-31G(d) calculations on the tw

58 These results could be rationalized by biophysical data showing that heterod

59 These results are rationalized by calculation of stationary points on

60 This finding is rationalized by calculation of the polymer end-to-end

61 The results are rationalized by calculations of the ensemble average

62 These results could be rationalized by changes in their structures as determ

63 tage analysis, the role of tryptophan in ETp is rationalized by charge tunneling across a heterogeneo

64 The stability trend is rationalized by chemical bonding analysis.

65 in substrate and inhibitor specificities can be rationalized by comparing the AOX3 and xanthine oxida

66 The occurrence of a redox reaction can be rationalized by comparing the redox potential of the

67 This observation was rationalized by comparing the extent of hydrogen bon

68 ionships in these Zr-based Lewis acidic MOFs were rationalized by comparing their Lewis acidity, numb

69 These observations are rationalized by comparison to the sequence-analogous

70 The resulting correlations can be rationalized by comparison of solved structures of HM

71 ects of different Lewis acidic metal halides are rationalized by competitive reaction pathways procee

72 The crystal structures can be rationalized by computational lattice-energy searches

73 the mechanisms of catalyst degradation have been rationalized by computational analyses, which also

74 This result is rationalized by computational studies of the differen

75 proof of the covalent mechanism, and the SAR was rationalized by computational modeling.

76 sive structure-activity relationships, which were rationalized by computational covalent docking for

77 The results are rationalized by computations describing electron den

78 The shift is rationalized by computations of the infrared spectra

79 rangement of N,1-diaryl-1H-tetrazol-5-amines was rationalized by conducting comprehensive experiments

80 The results and trends are rationalized by consideration of the structural and

81 ion, ethylenediamine-inspired PFT inhibitors were rationalized by consideration of the X-ray crystal

82 The observed metrical changes are rationalized by considering a qualitative, delocaliz

83 These vibrational characteristics are rationalized by considering the balance between the

84 These results are rationalized by considering the relative strengths o

85 of membrane-active peptides, these data can be rationalized by considering a simple model, taking in

86 These results can be rationalized by considering additive binding to kink

87 ptation of the ABC transporter structure can be rationalized by considering CFTR as a hydrolyzable-li

88 Our results can be rationalized by considering DNA/pore interactions as

89 The findings can be rationalized by considering that just after dissociat

90 constant reported to date for a PCu and can be rationalized by considering the altered distribution

91 These nonadditivities may be rationalized by considering the effects of peptide le

92 These distinctions can be rationalized by considering the impact of the amino a

93 duration of action time courses, which could be rationalized by considering the lipophilicity, potenc

94 , this divergence in mechanistic pathway has been rationalized by considering the stabilization of ne

95 petition between extended and compact states is rationalized by considering differences in charge sta

96 associated with the unique ECL mechanism and is rationalized by considering the limited lifetimes of

97 The origin of these effects is rationalized by considering the Maxwell stress arisin

98 red when biochemical data of ferric proteins are rationalized by constraints derived from crystal str

99 ation features and optical properties, which was rationalized by control experiments using compounds

100 mical studies and the observed color changes are rationalized by correlation with computed electronic

101 ing, or association (the inverse of doping), are rationalized by counting all species in the condense

102 -dependent decay of threshold voltage, which is rationalized by decreased trap densities and trap dep

103 rearrangement of the aryl groups, which can be rationalized by density functional theory (DFT) calcu

104 The experimental results have been rationalized by density functional theory calculati

105 rs upon mixing cages with opposite chirality is rationalized by density functional theory calculation

106 This unconventional redox activity is rationalized by density functional theory, molecular

107 n on the compounds' photophysical properties were rationalized by density functional theory calculati

108 The SAR was rationalized by deriving a plausible binding pose fo

109 The results are rationalized by detailed experimental investigations

110 tion of acrylamide to N-methylnitroacetamide are rationalized by detailed in situ kinetic analysis.

111 This was rationalized by determining the previously unknown c

112 These complementary methods could be rationalized by DFT calculations and are convenient s

113 reference for this mechanistic pathway could be rationalized by DFT calculations.

114 dditives and organocatalysts, whose role has been rationalized by DFT calculations and chemical proof

115 This has been rationalized by DFT calculations that show that maj

116 These results have been rationalized by DFT calculations, which show that e

117 exclusive (3S)-selectivity at fluorine that is rationalized by DFT calculations on a mechanistic mod

118 The vinylogous gem effect is rationalized by DFT calculations showing that biradic

119 oth reaction substrates, an observation that is rationalized by DFT calculations which predict a rate

120 selectivity (up to 99:1 er, up to ~60:40 dr) is rationalized by DFT calculations.

121 2-bis(aryl)methylpyrrolidine catalyst which was rationalized by DFT calculations.

122 rmed by X-ray diffraction, and its formation was rationalized by DFT calculations.

123 The observed reactivities were rationalized by DFT calculations at the RwB97XD/6-3

124 from native-state hydrogen exchange, and can be rationalized by differences in intrinsic helix propen

125 The observed product profiles can be rationalized by differences in substrate binding as d

126 This interpretation is rationalized by direct analysis of the water content

127 The unique fragment ions formed were rationalized by discerning fragmentation mechanisms

128 earing C1 substitutions were inactive, which was rationalized by docking studies using the recently d

129 ed to in vitro measurements, which could not be rationalized by effects of molecular crowding, dehydr

130 ed that adduct-induced G --> T mutations can be rationalized by either misinformational or noninforma

131 These unique photophysical behaviors are rationalized by electronic configuration coupled con

132 The findings are rationalized by electronic structure calculations us

133 by the nature of the counterions, which has been rationalized by electronic and steric factors.

134 ective pathway observed for 1a but not in 1b is rationalized by electronic and conformational differe

135 he Ca2+ releasing activity of Ins(1,3,4,6)P4 was rationalized by envisaging two alternative receptor

136 ty trend at the coordinating nitrogen center were rationalized by estimating the electronic (TEP (Tol

137 These structure-function effects are rationalized by evaluating the conformation adopted

138 he selectivity of the sigma-dimer formation, is rationalized by evaluating the aromaticity of the res

139 The formation of the tricyclic product was rationalized by evaluation of energy barriers for pr

140 This RNP assembly mechanism may be rationalized by evolutionary pressure to conserve CRI

141 of 2 is marked by its low reactivity, which is rationalized by examination of the frontier molecular

142 ovel dyes in relation to those of PM567 have been rationalized by extensive use of DFT and TD-DFT usi

143 The abnormal A(D)/A(T) is rationalized by extensive tunneling.

144 Transport difference within this family is rationalized by film morphology, as accessed by grazi

145 te in single-layer ZrTe(2), and the findings are rationalized by first-principles calculations and a

146 Our simulation results were rationalized by following the variation of the char

147 A solutions with the addition of calcium can be rationalized by formation of more weakly bound Fe(II)

148 While single observations may be rationalized by former structural models, such as the

149 This shift can be rationalized by greater experience, which is potentia

150 s, these striking differences in conductance are rationalized by having the location of the Cu(II) co

151 Structural, solvent, and isotope effects can be rationalized by heterolysis accompanied by NSA.

152 maintaining A3AR affinity and efficacy could be rationalized by homology modeling and docking of thes

153 governed by the membrane thickness but could be rationalized by hydrophobic interactions of lysines a

154 omochiral porous networks is observed, which is rationalized by (i) intermolecular pai-pai interactio

155 f the CAL-B active site for the R-enantiomer was rationalized by in sillico docking studies.

156 nation, whereas the (13)C hyperfine coupling was rationalized by incongruent alpha and beta spin flow

157 the different substitutions could not easily be rationalized by interactions with cAMP and might, in

158 We show that our results can be rationalized by introducing an active population, whi

159 This observation is rationalized by introducing the concept of a dynamic,

160 This can be rationalized by invoking a bis-pericyclic transition

161 e large pre-edge area observed for MMOHQ may be rationalized by invoking an open-core structure with

162 Their appearance can be rationalized by invoking the formation of a series of

163 icyclic nucleus, and biological sequelae can be rationalized by invoking the liberation of a common,

164 the new conditions yielding the anti isomer is rationalized by invoking a reactive rotamer featuring

165 ing stability of the "para tetraradical" can be rationalized by its moderate extent of radical charac

166 t the molecular evolution of haemoglobin can be rationalized by its nitric oxide related functions.

167 cretory cells, and its absence in yeast, can be rationalized by lower trafficking of secretory protei

168 The performance of cAsymPol-POK is rationalized by MAS-DNP simulations combined with ele

169 These findings are rationalized by means of molecular dynamics simulati

170 s of thiirane with secondary amines can best be rationalized by means of an interplay of steric and p

171 gh thermal stability observed experimentally is rationalized by means of first-principle calculations

172 The mechanism for the formation of 3 was rationalized by means of DFT calculations, which hig

173 SARs data were rationalized by means of an advanced docking protoc

174 oism and UV studies and the results obtained were rationalized by means of DFT calculations.

175 ory potency and selectivity, and the results were rationalized by means of molecular modeling studies

176 yl bond rotation on the activity/selectivity were rationalized by means of X-ray crystallography of t

177 The observed stability trends are rationalized by mechanistic considerations of the re

178 ldehyde in the CM reactions investigated can be rationalized by "methylene capping", i.e., the steric

179 erences between proton and hydride transfers are rationalized by modeling the central .C...H...C unit

180 ecreased inhibitory activity, and this could be rationalized by modeling based on the known fumagilli

181 This preferential positional reactivity can be rationalized by modeling of the substrates into the k

182 disclosing that the absorption features can be rationalized by molecular exciton theory.

183 Structure-binding affinity relationships can be rationalized by molecular modeling of ligand complexe

184 a-D-galactopyranosides observed by TEM could be rationalized by molecular modeling.

185 This finding was rationalized by molecular dynamics simulations using

186 These findings were rationalized by molecular docking, which recognized

187 firmed helical structures in micelles, which were rationalized by molecular dynamics calculations.

188 The experimental findings were rationalized by molecular dynamics simulations.

189 dded polyvinyl alcohol hydrogel electrolytes was rationalized by Monte Carlo simulation and finite el

190 The mechanism is rationalized by negligible metal d orbital contributi

191 for experimental observations that could not be rationalized by NMR structural data, including the st

192 This behavior can be rationalized by opposing mesomeric and steric effects

193 nts, and the reversal for H and F migration, are rationalized by orbital analysis based on the ipsoce

194 otein to protein and that this variation can be rationalized by our Monte Carlo diffusion model.

195 This result is rationalized by our finding that, although they are p

196 lactarate that competes with dehydration can be rationalized by partitioning of the enolate intermedi

197 Experimental data are rationalized by physical modeling using analytical t

198 This pH effect is rationalized by polar effects: the lower the pH, the

199 ncy between the in vivo and in vitro results is rationalized by proposing that various excision repai

200 regioselectivities for nucleophilic opening are rationalized by quantum mechanical DFT calculations

201 These trends are rationalized by quantum-mechanical calculations that

202 he regioselectivity of the cycloaddition has been rationalized by quantum-chemical calculations.

203 with HCl to give mainly the cis-chlorohydrin is rationalized by quantum chemical calculations that su

204 ng affinity, and LOX inhibitory activity and was rationalized by regression analysis.

205 H(2)O)(0-6) and PABAOMeH(+).(H(2)O)(0-2) can be rationalized by resonance delocalization.

206 This behavior is rationalized by resonance structures hindering fast r

207 The observed differences in potency are rationalized by semiempirical calculations of intram

208 Our observations are rationalized by sequence homologies between the fola

209 ed by EDD of the tetrasaccharide epimers can be rationalized by simple alpha-cleavage of an oxy radic

210 erent substituents, and these effects cannot be rationalized by simple physicochemical parameters.

211 ry for efficient production of artemisin has been rationalized by state-of-the-art DFT calculations a

212 The sorting of Cholera toxin subunit B is rationalized by statistical models.

213 The selectivity, in this case, can be rationalized by steric and hyperconjugative effects.

214 nt natural product capsaicin have previously been rationalized by subdivision of the molecule into th

215 These data cannot be rationalized by superexchange, hopping of a localized

216 tonin receptors (MT1R and MT2R), and results were rationalized by superimposition studies of their st

217 These observations can only be rationalized by taking a holistic view of the mechani

218 -x)Sn(x)Bi(2)Se(4) solid-solution series can be rationalized by taking into account: (1) changes in t

219 These observations are rationalized by the association of salt solutions wi

220 by mutagenesis, decorate the active site and are rationalized by the ternary structure.

221 The mechanisms of this unique selectivity are rationalized by the unique negative Si valency and a

222 ver, the stereochemistry of the reaction can be rationalized by the ability of the ortho ester to iso

223 pology of the underlying spin system and can be rationalized by the balancing effects of benzenoid ar

224 ipodes showed similar potencies, which could be rationalized by the cocrystal structures of these com

225 The product outcome is impossible to be rationalized by the conventional kinetic or thermodyn

226 This selectivity can be rationalized by the crystal structure of ColH with th

227 plasticity of transition-state structure can be rationalized by the different helix-forming propensit

228 Conformational changes in helix 1 can be rationalized by the distinct function of phosphoryl t

229 The results can be rationalized by the effect of intermolecular hydrogen

230 complement regulation by the FHR5 mutant can be rationalized by the enhanced binding of FHR5 oligomer

231 tudy, the differences in the CID spectra can be rationalized by the fact that the complex electrospra

232 Its role in transcriptional regulation may be rationalized by the fact that transition from vegetat

233 These findings can be rationalized by the glycan-carrying 99-loop that pref

234 This energy difference could be rationalized by the greater capacity of the acetyl gr

235 This finding can be rationalized by the high reactivity and broad reactio

236 The increased activity upon mutations can be rationalized by the interactions of the amino acid si

237 mework (MOF) performance properties can only be rationalized by the mechanical properties endowed by

238 t for OER than for HER, a puzzle that cannot be rationalized by the notion of varying O-H bond streng

239 PH functions by the N-terminal sequences can be rationalized by the observation that the N-terminal 4

240 titution at primary alkyl halides, which can be rationalized by the relatively longer P-C bonds.

241 ai-pai interactions in the CS structures can be rationalized by the restrained geometries of the meth

242 olves significant director deformations, can be rationalized by the saddle-splay contribution to the

243 its ability to form DNA-DNA cross-links may be rationalized by the spatial relationships between the

244 he four bases in the 5'-CG*T-3' sequence can be rationalized by the stability of interactions between

245 These results can be rationalized by the stronger binding energy of adsorb

246 e catalytic inactivity of the GAT domain can be rationalized by the substitution of the Triad cystein

247 This non-canonical role has recently been rationalized by the findings that mammalian cohesin

248 ess to a wide range of plastic materials has been rationalized by the increased demand from growing p

249 guous spectral analyses, the size effect has been rationalized by the size-dependent d-band electron

250 The results have been rationalized by the structure energy calculations o

251 e and E-bipinnatin J derived macrocycles has been rationalized by the variation of the 3D conformatio

252 The unprecedented site selectivity is rationalized by the ability of the dicopper complex t

253 The synergy is rationalized by the ability of the quinazolinones to

254 ene producing bicyclo[3.2.0]hept-2-en-6-ones is rationalized by the Bent Bond/Antiperiplanar Hypothes

255 This is rationalized by the destabilization of the singlet st

256 crosslink > psi, the apparent inconsistency is rationalized by the difference between each method's

257 The ring-opening is rationalized by the distortion reducing the macrocycl

258 in spite of the inclusion of a NO(2) group, is rationalized by the fact that the intramolecular char

259 The intriguing effect is rationalized by the formation of a hydride-bridged Ru

260 when a Bpin-diyne is used; this selectivity is rationalized by the geometric distortion seen in the

261 lar adaptation in all domains of life, which is rationalized by the high energy demand of both proces

262 Instead, enhanced enantioselectivity is rationalized by the modification of the second coordi

263 abstraction), where the divergent reactivity is rationalized by the relative degree of N-radical char

264 The presence of multiple pathways is rationalized by the structure of the imidate intermed

265 ferase activity upon Thr-418 phosphorylation is rationalized by the structures presented here.

266 The energy disposal pattern is rationalized by the sudden vector projection model, w

267 The shift in the ESA is rationalized by the transition optical dipole origina

268 pathway to E selectivity in these reactions is rationalized by the Vedejs model of Wittig reaction s

269 n, while reactivity of the key intermediates was rationalized by the analysis of the electrostatic po

270 erstoichiometric amounts of reagents), which was rationalized by the difficulty to accommodate coplan

271 In the former case, this was rationalized by the drive to minimize torsional stra

272 Rather, it was rationalized by the inherent internal energy differe

273 atives showed noncompetitive modulation that was rationalized by the lateral allostery concept applie

274 onversion was observed for H(2)@C(60), which was rationalized by the significantly shorter triplet li

275 The reactivity was rationalized by the synergy between two types of lig

276 e and indole moieties in these two compounds was rationalized by the synthesis of compounds 4-7, 10,

277 These observations were rationalized by the electronic repulsions between a

278 The results were rationalized by the energy contributions of strain

279 itional sequence variants, formed topologies were rationalized by the identification and assessment o

280 These experimental results were rationalized by the results of theoretical calculat

281 -bond geometries in the DNA quadruplexes can be rationalized by their cation coordination of the G-qu

282 between the 1,2,4 and 1,3,4 regioisomers can be rationalized by their intrinsically different charge

283 e-binding TERT residues in a manner that can be rationalized by their postulated mechanisms of action

284 iciency of electron-poor heteroarenium salts is rationalized by their ability to readily form adducts

285 s as a proton-relay and strong pi-donor, and is rationalized by theoretical and experimental studies.

286 ese residues in membrane protein folding has been rationalized by thermodynamic partition measurement

287 These results can best be rationalized by this model, which suggests that the a

288 tty acids, and all clinical observations can be rationalized by this molecular mechanism.

289 ned experimental behavior of sulfonylallenes was rationalized by transition-state calculations which

290 These experimental findings are rationalized by transport calculations and also agre

291 These observations may be rationalized by treating the friction force as the su

292 destabilization of the alpha-helix that can be rationalized by using a single salt-free computer sim

293 stable or metastable equilibria and thus can be rationalized by using phase diagrams.

294 ntations and their recognition features have been rationalized by using a combined experimental appro

295 The binding of SW106 to the PPR was rationalized by using a homology receptor model.

296 The binding profiles were rationalized by using a recently reported x-ray cry

297 Many of the NOEs can be rationalized by water molecules located in the crysta

298 e to experimentally observed SECs, which can be rationalized by wavefunction theoretical calculations

299 chemistry exhibited by the Cys variants can be rationalized by whether a stable Cu(I) species can be

300 Relative inhibitory activities were rationalized by X-ray analysis of kinase/flavonoid