ライフサイエンスコーパス: rationalize

1 een Bz(+*)(NH3) and Bz(+*)(Pyr)) is likewise rationalized.

2 unneling, are reproduced, and the pattern is rationalized.

3 characterized, and their formation has been rationalized.

4 c four-component DFT level are discussed and rationalized.

5 case, the fragment hotspot maps are able to rationalize a Free-Wilson analysis of SAR data from a fr

6 eduction over different metal catalysts that rationalize a number of experimental observations includ

7 A framework for rationalizing activity trends and guiding perovskite oxi

8 and theoretical modeling, we quantitatively rationalize all microscopic processes that occur during

9 2](3-), magnetic susceptibility measurements rationalize an unprecedented antiferromagnetic coupling

10 nts of the starting reagents, which has been rationalized analyzing the energy profile of the related

11 In this paper we rationalize and describe in quantitative terms the therm

12 l molecular orbital analysis is presented to rationalize and explain the electronic features that gov

13 results offer a more comprehensive model to rationalize and modify the balance between target recogn

14 a semiempirical treatment that allows one to rationalize and predict experimental conditions for thin

15 s in AML, thus leading to the tailoring of a rationalized and precision p53-based therapy.

16 Here, we show how these conflicts can be rationalized and resolved by demonstrating that differen

17 The substrate specificity can now be rationalized and the structure reveals His707 as the aci

18 e-N-C materials prepared from ZIF-8 could be rationalized, and another ZIF structure leading to even

19 observed behavior of the kinetic network is rationalized, and trends in the reaction outcome upon ch

20 arrier lifetimes, and high PL yields and was rationalized as a consequence of the dynamics of the per

21 the formation of polar products and this was rationalized, as supported by computational evidence, vi

22 lection, optimize the dose and schedule, and rationalize assessment of the response to anti-HER2 ther

23 The observed activity was rationalized at the atomic level by molecular dynamics s

24 ate or the m7GDP decapping product, which we rationalize based on a crystal structure of the Dcp1:Dcp

25 e residues as conformational switches can be rationalized based on a model for human Y145Stop prion p

26 effects of these different metal ions can be rationalized based on their intrinsic properties, which

27 relevant for diverse areas, which range from rationalizing biological assembly to engineering peptide

28 the case of Plasmodium parasites, this helps rationalize both the relative successes of drugs and the

29 oth terminal aqua and hydroxo ligands can be rationalized, but the reactivity observed more likely su

30 ence for electron transfer that could not be rationalized by a change in distance or driving force.

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

32 hese tricarbontriphosphide radicals has been rationalized by a combination of experiments and DFT cal

33 only monoalkylation products are formed, is rationalized by a mechanism involving the formation of a

34 our ab initio results can be reproduced and rationalized by a simple classical point-charge model.

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

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

37 e analysis, the role of tryptophan in ETp is rationalized by charge tunneling across a heterogeneous

38 ts of approximately 150 nm were observed and rationalized by computational analysis of geometry chang

39 The crystal structures can be rationalized by computational lattice-energy searches, w

40 This trend is then rationalized by computational studies based on density f

41 These results can be rationalized by considering additive binding to kink sit

42 ow that the aggregation process can be fully rationalized by considering an extended analytical DLCA

43 ociated with the unique ECL mechanism and is rationalized by considering the limited lifetimes of the

44 ne-third of allosteric inhibitors, a finding rationalized by crystallographic analysis of allosterica

45 arrangement of the aryl groups, which can be rationalized by density functional theory (DFT) calculat

46 the compounds' photophysical properties were rationalized by density functional theory calculations.

47 These complementary methods could be rationalized by DFT calculations and are convenient stra

48 is(aryl)methylpyrrolidine catalyst which was rationalized by DFT calculations.

49 The findings are rationalized by electronic structure calculations using

50 selectivity of the sigma-dimer formation, is rationalized by evaluating the aromaticity of the resona

51 The formation of the tricyclic product was rationalized by evaluation of energy barriers for proton

52 Transport difference within this family is rationalized by film morphology, as accessed by grazing

53 The correlated mechanics is further rationalized by finite element analysis, the generalized

54 olutions with the addition of calcium can be rationalized by formation of more weakly bound Fe(II) an

55 ntaining A3AR affinity and efficacy could be rationalized by homology modeling and docking of these h

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

57 This can be rationalized by invoking a bis-pericyclic transition sta

58 arge pre-edge area observed for MMOHQ may be rationalized by invoking an open-core structure with a t

59 mposition of the two monomers and explicitly rationalized by mathematical modeling.

60 The mechanism for the formation of 3 was rationalized by means of DFT calculations, which highlig

61 nd rotation on the activity/selectivity were rationalized by means of X-ray crystallography of the ad

62 The observed stability trends are rationalized by mechanistic considerations of the reacti

63 These findings were rationalized by molecular docking, which recognized inte

64 d helical structures in micelles, which were rationalized by molecular dynamics calculations.

65 obilities are affected differently, a result rationalized by molecular orbital topologies and energie

66 ectivity of intermolecular network voids, as rationalized by molecular simulations, are achieved by u

67 F-actin binding modes, which is most easily rationalized by multiple subunit contacts between the Ca

68 and the reversal for H and F migration, are rationalized by orbital analysis based on the ipsocentri

69 This result is rationalized by our finding that, although they are poor

70 related with experimental NMR parameters and rationalized by path integral molecular dynamics simulat

71 ioselectivities for nucleophilic opening are rationalized by quantum mechanical DFT calculations and

72 These trends are rationalized by quantum-mechanical calculations that all

73 This selectivity can be rationalized by the crystal structure of ColH with this

74 In the former case, this was rationalized by the drive to minimize torsional strain i

75 These findings can be rationalized by the glycan-carrying 99-loop that prefers

76 ork (MOF) performance properties can only be rationalized by the mechanical properties endowed by the

77 chlorophyll cofactors is well understood and rationalized by the principle of an "energy funnel", the

78 spectral analyses, the size effect has been rationalized by the size-dependent d-band electron struc

79 experimental behavior of sulfonylallenes was rationalized by transition-state calculations which enab

80 These experimental findings are rationalized by transport calculations and also agree wi

81 ogen, and oxygen, using theory as a means to rationalize catalyst performance.

82 This role rationalizes ccp repression in oxic environments.

83 sed as an intuitive construct to predict and rationalize chemical structure and behavior.

84 rogression in HER2-amplified breast cancers, rationalizing clinical investigation of dual mTORC1/2 ki

85 ch a stepwise O2-activating process helps to rationalize cobalt-catalyzed aerobic oxidations and shed

86 of MV-cathodes to targeted in-depth studies rationalizing complex experimental results.

87 ogates complexed with known LRRK2 inhibitors rationalized compound potency and selectivity.

88 tivity of the second annulation reaction was rationalized computationally on steric grounds.

89 However, lack of rationalized design guidelines and scalable manufacturin

90 These data are essential to rationalize eventual, different nutritional, antimicrobi

91 The findings rationalize experimentally observed reactivity trends re

92 The C-H bond functionalization reactivity is rationalized from a two-step mechanism wherein each step

93 specificity/cross-reactivity duality can be rationalized from structural and biophysical principles.

94 istinct DNA strand preferences, which can be rationalized from the different structural features and

95 titania-supported Au-Rh clusters; it can be rationalized from the lower surface and cohesion energie

96 Our results rationalize how a multitude of structurally unrelated mo

97 These findings help to rationalize how chromatin arrangement affects Pol II tra

98 athematical models and experimental insights rationalize how even subtle shifts in the availability o

99 lly promote aggregation of a less stable one rationalizes how extensive aggregation of rare damaged p

100 und inositol phosphates, do not structurally rationalize HsIPMK activities.

101 We show that these findings can be rationalized if the folded and misfolded domains are par

102 ft mode at about 85 cm(-1) These results are rationalized in a vibrationally adiabatic (VA) model in

103 ile tests on dried composite films have been rationalized in terms of a CNT cell bridging mechanism w

104 he corresponding functionalizations are best rationalized in terms of a novel mechanism called "conce

105 Periodic trends can be rationalized in terms of attractive and repulsive intera

106 transfer to the reaction center is commonly rationalized in terms of excitons moving on a grid of bi

107 The results are rationalized in terms of first-principles calculations,

108 We argue that allostery can be rationalized in terms of pathways of residues that effic

109 The results were rationalized in terms of the amphiphobic nature of the p

110 The high stereoselectivity has been rationalized in terms of the greater stability of the tr

111 The results are rationalized in terms of the rates of intersystem crossi

112 the catalyst on the product distribution is rationalized in terms of the Rh-catalyzed isomerization

113 The structure types adopted are rationalized in the broader context of all known dicyano

114 lyst in dynamin-induced membrane fission and rationalize its adoption to meet the physiologic require

115 ded self-templating architecture, helping to rationalize its exceptional photoswitch features.

116 the object of intensive research efforts to rationalize its outstanding performance in the NH3-assis

117 one marrow and multiple myeloma progression, rationalizing its further study as a candidate therapeut

118 tions broadly in elongation and termination, rationalizing its high cellular abundance and essential

119 Our approach rationalizes leukemic complexity and constructs a platfo

120 To rationalize measurements, a fugacity-based model for lak

121 elected glucosyl sulfamates and structurally rationalize mechanisms for hCA IX selectivity.

122 al stress response, studying a range of well-rationalized members from different community levels and

123 erful conceptual framework for exploring and rationalizing molecular crystallization, and (ii) an exp

124 This rationalizes nature's preference for using O-rich ligand

125 , we can extend this model to the former and rationalize nearly all of the previously reported experi

126 Moreover, the architecture of UMOD rationalizes numerous pathogenic mutations in both UMOD

127 Substitution-dependent atropselectivity was rationalized on the basis of a divergent mechanistic pat

128 This result can be rationalized on the basis of an acid-induced deactivatio

129 ven temperature, and the observed trends are rationalized on the basis of crystal structures of the i

130 The honeycomb structure can be rationalized on the basis of geometrical packing frustra

131 This is rationalized on the basis of mixed-valence Ti(3+)/Ti(4+)

132 r, which underlies the low overpotential, is rationalized on the basis of the catalytic rate law.

133 al changes (elongation/dynamic behavior) are rationalized on the basis of the increasing difficulties

134 Monte Carlo (GCMC) simulations, and could be rationalized on the basis of the propensity of the frame

135 This model rationalizes our experimental findings for this complex

136 dict and drive the timing of future actions, rationalizing our observations.

137 logy model that had been used extensively to rationalize phenylketonuria genotype-phenotype relations

138 Overall, we structurally rationalize phosphorylation of Ins(1,4,5)P3 and PtdIns(4

139 Taken together, our results rationalize Pim inhibition as a strategy to augment resp

140 Finally, we show that rationalized point mutations in MYC that disrupt interac

141 es resulted in a novel structural model that rationalizes previous experimental observations.

142 the full-length and soluble ECD structures, rationalizing previous experimental data on how membrane

143 ic-resolution observations offer a basis for rationalizing previous reports on shape-sensitive cataly

144 1 bound to PL and GSH at 1.1 A resolution to rationalize previously reported structure activity relat

145 The structure also rationalizes previously identified resistance mutations.

146 Our analysis rationalizes previously unexplained observations and mak

147 hogenic effects of the S672R mutation can be rationalized primarily in terms of modulations of protei

148 ngold is the primary tool for describing and rationalizing reaction mechanisms.

149 e underlying binding pocket adaptations, and rationalize reports on the use of enterobactin hydrolysi

150 This study aimed to rationalize sampling methods for minimizing the number o

151 Mainstream approaches seek to rationalize sequence and structure in terms of their eff

152 l groups of alphaS oligomers and can help to rationalize some aspects of alphaS amyloid fibril format

153 lis counterpart and provides a framework for rationalizing specificity in this enzyme family.

154 ization of the "inside-alkoxy" model used to rationalize stereoselectivities of the 1,3-dipolar cyclo

155 Furthermore, they rationalize strategies to reactivate ERRgamma signaling

156 tream in a single-stranded segment, which we rationalize structurally as a key recognition determinan

157 These differences can be rationalized structurally and might contribute to the va

158 These differences can be rationalized structurally.

159 for determining the ligand binding pose and rationalizing subsequent structure-activity data.

160 e, detailed cellular analyses can be used to rationalize subtle heterogeneities in ion abundance in M

161 We rationalize that relatively easier <c+a> slip characteri

162 rophil chemoattractant Pro-Gly-Pro (PGP) and rationalized that the failure of conventional LTA4H inhi

163 Using a coarse-grained simulation model, we rationalized that the increase in mechanical stability o

164 One theory rationalizes that populations that have adapted to warme

165 vity in these non-equilibrium processes, and rationalize the aging dynamics in terms of an absorbing-

166 ived from our investigations are employed to rationalize the behavior of ambident nucleophiles 1 and

167 ing the potential of FFRCT to streamline and rationalize the care of patients suspected of having CAD

168 A computational study was conducted to rationalize the complete 1,3-chirality transfer of this

169 IMPDH-specific NAD(+)-binding mode helps to rationalize the conformation adopted by several classes

170 We rationalize the developmental accumulation of microdomai

171 This approach provides a general tool to rationalize the dynamics of S-thiolation and its role in

172 provide an indispensable molecular basis to rationalize the essential role of Cdc45 in genomic dupli

173 Collectively, our data rationalize the existence of naturally occurring RG4-ass

174 ize lessons learned from these disorders, we rationalize the existence of these diseases in the conte

175 s, and we review the simplest models used to rationalize the experimental data as well as the experim

176 nally, the computational study allowed us to rationalize the experimental evidence.

177 of franckeite's electronic band structure to rationalize the experimental results.

178 nding solvent-solute complexes allowed us to rationalize the experimentally observed opposite conform

179 -Rothery size-difference factors are used to rationalize the formation of high-entropy solid solution

180 entral for the last decades in attempting to rationalize the formation of polycyclic aromatic hydroca

181 nal mechanism discovery techniques helped to rationalize the foundation of the catalysis and identify

182 oles in substrate binding and catalysis, and rationalize the functional consequences of disease-assoc

183 ecular interactions between the peptides and rationalize the hierarchical structure of the fibril bas

184 We attempt to rationalize the high activities of La(1-x)Sr(x)CoO(3-del

185 We rationalize the high potency and selectivity of the oxaz

186 etween MDGA and NL family members and helped rationalize the impact of autism-linked mutations.

187 DSMs derived from Elk1, CBP, and Calpain2 to rationalize the mechanism beneath this reduced binding.

188 ory and practice of cytokine engineering and rationalize the mechanisms of several engineered cytokin

189 nvolved in each specific type of binding and rationalize the mechanisms used to recognize binding par

190 ng, Draguta and Sharia et al. quantitatively rationalize the microscopic processes that occur during

191 e to T by a factor of approximately 4, helps rationalize the more error-prone synthesis opposite the

192 compounds and provides a quantitative way to rationalize the more subtle stereoelectronic consequence

193 catalysts coupled with DFT/ZORA calculations rationalize the NMR spectroscopic signatures and discern

194 , but enclosed regions, which we then use to rationalize the nonlocal deformation of elastic gridshel

195 Stereochemical models were proposed to rationalize the observed absolute stereochemistry of the

196 studies at hAR structures were performed to rationalize the observed affinity data.

197 These data rationalize the observed clinical efficacy of ceftazidim

198 A Felkin-Anh model can be used to rationalize the observed diastereoselectivity.

199 Theoretical calculations were performed to rationalize the observed regioselectivites and to shed l

200 and concerted reaction pathways are used to rationalize the observed selectivities.

201 use of in silico calculations allowed us to rationalize the obtained results and to improve the ster

202 of the enzyme-inhibitor adducts helped us to rationalize the obtained results.

203 e is capable of formation and can be used to rationalize the products.

204 We rationalize the reactivity differences between naphthopy

205 H-atom migration reactions are presented to rationalize the relationship between the organic compoun

206 erms of biotin-binding sites) are studied to rationalize the results obtained on regular (tetravalent

207 ct an AMPA receptor open state structure and rationalize the results of mutagenesis.

208 nal theory), and orbital interaction studies rationalize the selectivity switch of benzothiazole-2-ca

209 tin orbital theory, and the d-band model, we rationalize the squares of the frequencies to be fundame

210 the reaction transition state allowed us to rationalize the stereochemical outcome.

211 DFT studies were performed to rationalize the stereocontrol in these allylic amine for

212 d carbene species and a model is provided to rationalize the stereopreference of the protein catalyst

213 Our computational results rationalize the stereoselectivity for several experiment

214 Here, we discover and rationalize the substrate specificity of Eco1 using mass

215 solved the crystal structure of UbV.7.2 and rationalized the molecular basis for enhanced affinity a

216 and reaction intermediates, which plausibly rationalized the novel reactivity and catalyst-controlle

217 only partly overlapping binding modes, which rationalized the observed selectivity and enabled struct

218 This mechanistic study fully rationalized the photochemistry of aniline photocages wh

219 Docking studies rationalized the results obtained in the radioligand bin

220 We have rationalized the structural features conducive to activi

221 Our model successfully rationalizes the available empirical data and lays the f

222 Finally, this finding greatly simplifies and rationalizes the design of fast-cleaving engineered synt

223 ctamases that more consistently captures and rationalizes the existing three classification schemes:

224 The model is general and rationalizes the faradaic efficiencies reported for many

225 -8 selectively recognizes its glycan target, rationalizes the functional impact of site-specific glyc

226 logous Brd PfGCN5 from Plasmodium falciparum rationalizes the high selectivity for PCAF and GCN5 brom

227 This "open" conformation not only rationalizes the inactivity of single-chain insulin (SCI

228 bilistic model based on extreme value theory rationalizes the latter finding.

229 The greater stability of Me-3 rationalizes the lower rates of Me-1a compared to 1a, an

230 ligand sensing by individual mRNA molecules rationalizes the nuanced ligand response observed during

231 ity inherent to minor groove DNA recognition rationalizes the observation that a single Cascade compl

232 ational analysis of key steps in the pathway rationalizes the observed reactivities.

233 e-transfer character becomes apparent, which rationalizes the origin of huge Stokes shifts and solvoc

234 ged, hydrophilic binding surface interaction rationalizes the persistent challenges these enzymes hav

235 ly, the abundance of PRC2-binding RNA motifs rationalizes the promiscuous RNA binding of PRC2, and th

236 Our finding rationalizes the recruitment of Atg17 complexes to the y

237 The new model rationalizes the stereoselective outcome of Wynberg's re

238 structure-activity relationship study, which rationalizes the unique features of the SirReals and pro

239 olves hole tunneling by superexchange, which rationalizes the weak dependence of the rate of charge t

240 rstanding of this phenomenon is essential to rationalizing the evolution of freeze-tolerant organisms

241 ments compared with the prefusion trimer and rationalizing the free-energy landscape of this conforma

242 e interactions between the binding partners, rationalizing the high degree of enantioselectivity in t

243 Our findings provide a framework for rationalizing the high levels of noise in metazoan signa

244 N terminus to a pocket in the other, thereby rationalizing the high specificity.

245 minate the interaction between the radicals, rationalizing the insensitivity of the bonding interacti

246 sis characterize the different binding modes rationalizing the mechanism.

247 novel class 8 FH-causing mechanism, thereby rationalizing the observed phenotype.

248 corroborated by DFT and TD-DFT calculations rationalizing the observed spectroscopic effects.

249 ing the energetics of DNA groove bending and rationalizing the origins of the anisotropy, the calcula

250 ing site with filament-inhibitory potential, rationalizing the paradoxical ability of the BRC repeats

251 e of the phylogenetically conserved stem P1, rationalizing the poor turnover efficiency of the twiste

252 s] and exposure effects were considered when rationalizing the structure-metabolism relationship.

253 Such a map helps rationalizing the transport properties of the whole fami

254 calize only upon lithium ion insertion, thus rationalizing the two modes of optical switching observe

255 of a dimeric E/K coiled-coil complex can be rationalized, the reasons for the peptides promoting fus

256 ices of data science and further analyzed to rationalize their prediction performance.

257 arrangements in these molecular crystals can rationalize their superior SF6/N2 selectivity.

258 based on Schiff-base chemistry, collects and rationalizes their physicochemical properties, as well a

259 heat of transport, which provides a route to rationalize thermophoretic phenomena.

260 tation and translocation, it is necessary to rationalize these conflicting descriptions.

261 In order to rationalize these experimental results, we propose that

262 We rationalize these findings by the ability of calcium to

263 We rationalize these findings into a mechanistic, physical

264 To rationalize these findings, we measured enzyme and subst

265 ory calculations, were performed in order to rationalize these findings.

266 To rationalize these results, a homology model of a recepto

267 A homology model capable of rationalizing these observations was developed and provi

268 To rationalize this apparent inconsistency, Hopfield propos

269 unusual regulation by external calcium, and rationalize this behavior to its specialized function.

270 To rationalize this emergent pattern of cell sizes, we prop

271 To rationalize this phenomenon, a multiexcitonic spin-zero

272 In an attempt to rationalize this switch in absolute configuration an inv

273 In rationalizing this result, we introduce a computational

274 The coating process is then rationalized through a theoretical analysis that predict

275 mplex to a high energy B2,5 conformation are rationalized through ab initio QM/MM metadynamics that s

276 The binding of 16 to BRPF1B was rationalized through an X-ray cocrystal structure determ

277 vity of protein degradation could in part be rationalized through docking into the previously disclos

278 ow-temperature (473 K) SCR catalysis and are rationalized through first-principles thermodynamics and

279 als are observed, structurally analyzed, and rationalized through Monte Carlo simulations.

280 For SAR that could not be rationalized through the cocrystal complex, we sought to

281 The observed ligand effect trends could be rationalized through univariate and multivariate paramet

282 al theory modeling on the full mechanism and rationalized through valence bond and thermochemical cyc

283 al GRFs suggests a network architecture that rationalizes transcriptional cell cycle oscillations.

284 dologies to probe reactions, with the aim to rationalize unknown mechanisms.

285 t through selective preoperative therapy and rationalized use of permanent colostomy.

286 observed isotope effect can be approximately rationalized using a semistatistical localized RRKM mode

287 These effects were rationalized using combined experimental and theoretical

288 The experimental reaction outcome was rationalized using density functional theory (DFT), inve

289 f the Rh(I)-(S)-MonoPhos-alkene catalyst was rationalized using ligand-substrate steric interactions

290 th the Mo2O8 and Mo2O10 dimeric units can be rationalized using simple molecular orbital bonding conc

291 he front is characterized by simulations and rationalized using the constant speed model.

292 The origins of this behavior can be rationalized using the numerical results of a simple sta

293 ivity relationship around 6 is described and rationalized using the X-ray crystal structure of 6 boun

294 The stereoselectivity is rationalized via closed, six-membered transition-state a

295 These results can be rationalized when the number of routes of mutation avail

296 We rationalize why models often underpredict reaction rates

297 The bonding analysis also rationalizes why CO cleavage is easier on step-edge site

298 in the range of atomistic displacements and rationalized with a simple model of statistically distri

299 ell in agreement with experiments and can be rationalized with a transparent model based on the concu

300 bonyl based dienophiles was demonstrated and rationalized with the aid of quantum chemical calculatio