ライフサイエンスコーパス: to rationalize

1 ustered closely with Wonderful which is hard to rationalize.

2 37 uncharacterized families (43%) allowed us to rationalize 65 new candidate loci, including genes mu

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

4 ntary theoretical and in vivo investigations to rationalize a three-dimensional structure obtained in

5 olesterol/phospholipid mixtures that is able to rationalize almost every critical mole fraction (X(cr

6 e pharmacokinetic properties of the drug and to rationalize an optimal dosing regimen in the clinic,

7 determine if 3D shape similarity can be used to rationalize an otherwise serendipitous process, we em

8 ntation techniques that are often impossible to rationalize and control to give a desired crystal sym

9 full molecular orbital analysis is presented to rationalize and explain the electronic features that

10 ese results offer a more comprehensive model to rationalize and modify the balance between target rec

11 anti-staphylococcal drugs--as a model system to rationalize and optimize the drug-target residence ti

12 on a semiempirical treatment that allows one to rationalize and predict experimental conditions for t

13 y of these underlying interactions is needed to rationalize and predict the regioselectivity.

14 calculations have been carried out in order to rationalize and predict the ring-opening regioselecti

15 be measured and ending by how it can be used to rationalize and predict their molecular structure and

16 PCRs, homology modeling has been carried out to rationalize binding and agonist efficacy of these com

17 has gained popularity as a model with which to rationalize both affinity in ligand binding and the o

18 ydrogen, and oxygen, using theory as a means to rationalize catalyst performance.

19 bout Al T-sites in the framework is critical to rationalize catalytic properties and to design new ca

20 Several mechanisms have been proposed to rationalize catch-binding.

21 earch can fill in existing gaps of knowledge to rationalize cellular diversity through function-deter

22 simple superexchange model, previously used to rationalize charge transfer in single stranded PNA, d

23 A mechanistic proposal is provided to rationalize chemically the formation and stereochemis

24 Such a stepwise O2-activating process helps to rationalize cobalt-catalyzed aerobic oxidations and s

25 derpins full malignant progression and helps to rationalize conflicting reports of pro- and anti-tumo

26 This offers potential to rationalize corticosteroid prescribing in AAH and, fu

27 to both isomers over the period 1950 to 2050 to rationalize current levels and trends at remote locat

28 xtricable from social cognition, which tends to rationalize deep social inequality.

29 seudotetragonal modification, and this helps to rationalize discrepancies that exist between theoreti

30 To rationalize disruption of coupling, which is independ

31 zes (N>1000 individuals) are major obstacles to rationalize drug-candidate selection.

32 hopping model has been used for six decades to rationalize electronic charge transport in oxides.

33 nging from designing electrochemical devices to rationalizing electrostatic interactions in biologica

34 ate energies of dihydroineleganolide is used to rationalize empirical observations and provide insigh

35 These data are essential to rationalize eventual, different nutritional, antimicr

36 ccur upon introduction of mutations and help to rationalize experimental findings.

37 The results allow one to rationalize experiments on diffusion in two-dimension

38 do not reflect current practice in an effort to rationalize extending the percutaneous coronary inter

39 P(+) product ternary complexes are difficult to rationalize from ground-state structures.

40 Understanding these limitations may help to rationalize historical examples of horizontal transfe

41 These findings help to rationalize how chromatin arrangement affects Pol II

42 A reaction mechanism is proposed and used to rationalize how composition and nanoarchitecture cont

43 abled us to construct a stereochemical model to rationalize how DHQD-PHN differentiates the two enant

44 y and time-resolved spectroscopy are applied to rationalize how singlet fission (SF) is affected by s

45 -1 in a highly similar conformation, helping to rationalize how the full-length protein participates

46 en cycloadditions, and it has been difficult to rationalize how the observed selectivities are achiev

47 We demonstrated that FMAP could be used to rationalize improvement in the activity of known prot

48 c taxa, and both scenarios have been invoked to rationalize isogenicity via incest in various plants

49 ond simple membrane destabilization, helping to rationalize its broader spectrum of pharmacological e

50 bonded self-templating architecture, helping to rationalize its exceptional photoswitch features.

51 day the object of intensive research efforts to rationalize its outstanding performance in the NH3-as

52 nding mode within the RNase H catalytic site to rationalize its selectivity.

53 nthetic scope as well as mechanistic aspects to rationalize key features of desulfonylation processes

54 ing SEPT6 by SEPT8 or SEPT11, it is possible to rationalize Kinoshita's postulate, which predicts the

55 ve detail and use this topological framework to rationalize long-standing but poorly understood obser

56 To rationalize measurements, a fugacity-based model for

57 A simple four-feature QSAR model was derived to rationalize MIC results in this series of bicyclic ni

58 Based on this insight, a way to rationalize mobility trends between different materia

59 acterization of the latter is a prerequisite to rationalize modulation of this process by lipids, tox

60 ion effects allows a simple mean field model to rationalize most of our simulation results.

61 Such complexes fail to rationalize negative cooperativity of epidermal growt

62 crystal structure information was able both to rationalize observed selectivity and to guide the des

63 this receptor and provide insights that help to rationalize, on the molecular level, the widely docum

64 heir surface facets have routinely been used to rationalize or predict their catalytic activity in a

65 In an effort to rationalize our experimental findings we present a th

66 findings provide a new conceptual framework to rationalize outcomes from clinical studies targeting

67 relative stability to dynamics, and ability to rationalize pH effects.

68 omology model that had been used extensively to rationalize phenylketonuria genotype-phenotype relati

69 Superexchange is an effective model to rationalize photoinduced electron transfer, particula

70 The results can help to rationalize previous spectroscopic experiments and co

71 he new mechanistic understanding may be used to rationalize previously disclosed findings, significan

72 STP1 bound to PL and GSH at 1.1 A resolution to rationalize previously reported structure activity re

73 omputational chemistry can be used as a tool to rationalize radical stability in the redox environmen

74 The data thus provide a basis to rationalize recent contradictory data on astrocyte-ne

75 The model is able to rationalize reduced hERG potency in matched molecular

76 deling from the "synthetic polymer approach" to rationalize results.

77 This study aimed to rationalize sampling methods for minimizing the numbe

78 This theory is used to rationalize scenarios where predicted anomeric stabil

79 repulsive steric interactions, when seeking to rationalize selectivities.

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

81 simulations advanced a myriad of mechanisms to rationalize shear banding.

82 in activity in a manner that is not possible to rationalize solely on the basis of structural data.

83 ural groups of alphaS oligomers and can help to rationalize some aspects of alphaS amyloid fibril for

84 lently modified GlbN was determined and used to rationalize some of its chemical properties.

85 To rationalize some of the experimental results, a detai

86 sible transition state models are postulated to rationalize some of these observations.

87 The data presented can be used to rationalize some of these propensities.

88 ralization of the "inside-alkoxy" model used to rationalize stereoselectivities of the 1,3-dipolar cy

89 he Bombyx mori EH crystal structure was used to rationalize substrate binding.

90 fore, detailed cellular analyses can be used to rationalize subtle heterogeneities in ion abundance i

91 The present work attempts to rationalize such deviations with Density Functional T

92 diate and testing its reactivity then helped to rationalize that effect.

93 nuclearity can be used as a "Rosetta Stone" to rationalize the "magic numbers" defining a number of

94 ychological processes that enable physicians to rationalize the acceptance of gifts.

95 sing the Born-Onsager equation are put forth to rationalize the aggregation of charged peptides and p

96 Computational studies are described to rationalize the atropselectivity observed in the key

97 derived from our investigations are employed to rationalize the behavior of ambident nucleophiles 1 a

98 Here we present a first attempt to rationalize the behavior of these entities with vario

99 The CblC structure allows us to rationalize the biochemical basis of a number of path

100 To rationalize the biological effect of GK-15, molecular

101 er recent mechanistic and structural studies to rationalize the central role of DHR-1 in dynamic memb

102 l, chemically complex mixtures in an attempt to rationalize the commercial utility of natural compoun

103 ns of density functional theory calculations to rationalize the competing formation of tetrahydropyri

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

105 lassical core-shrinking mechanism often used to rationalize the complete electrochemical conversion a

106 In turn, this insight can be utilized to rationalize the complex behavior of polyelectrolytes

107 el simulations in model pore geometries help to rationalize the complex interplay between spatial con

108 Docking simulations were performed to rationalize the compounds' in vitro potencies.

109 ial IMPDH-specific NAD(+)-binding mode helps to rationalize the conformation adopted by several class

110 ch point intermediate in mechanistic schemes to rationalize the cyclic structures of many tetra- and

111 Ab initio simulations were performed to rationalize the differences in fluorine, hydrogen, an

112 To rationalize the differences in folding efficiency, we

113 he nucleotide at the donor site, allowing us to rationalize the different kinetic properties observed

114 The distortion-interaction model was used to rationalize the different reactivities of O- and S-su

115 The calculations also help to rationalize the different regiochemistry observed for

116 Initially, we demonstrate the power of CSP to rationalize the difficulty in obtaining polymorphs of

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

118 A computational approach was used to rationalize the effect of functionalization on the fr

119 heory (DFT) calculations have been performed to rationalize the effects of ring size and of the solve

120 porous voids of chabazite (CHA) zeolites and to rationalize the effects of SDA siting on biasing the

121 functional theory calculations were employed to rationalize the electronic structure of [H1](0) and t

122 ections, ASC results appear of limited value to rationalize the empirical use of carbapenems in the I

123 le properties of the conjugated aptamers and to rationalize the enhanced binding affinities of the di

124 Simulated ion trajectories were used to rationalize the enhanced performance of the APIF, whi

125 et compounds bound to Top1 and TDP1 was used to rationalize the enzyme inhibition results and structu

126 ngs provide an indispensable molecular basis to rationalize the essential role of Cdc45 in genomic du

127 A homology model of TcCA helped us to rationalize the excellent inhibition profile of these

128 f quantum-chemical calculations, we are able to rationalize the exciton dynamics and draw basic chemi

129 Theory and computation have long been used to rationalize the experimental association rate constan

130 ents, and we review the simplest models used to rationalize the experimental data as well as the expe

131 Finally, the computational study allowed us to rationalize the experimental evidence.

132 al DeltaE(1/2) potentials, offering a handle to rationalize the experimental findings.

133 To rationalize the experimental observations, a theoreti

134 B3LYP/6-31+G**//B3LYP/6-31G* level were used to rationalize the experimental observations.

135 density functional theory type calculations to rationalize the experimental results, evidencing the

136 ion of model spherical Cu particles was used to rationalize the experimental results.

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

138 This approach allowed one to rationalize the experimental trends, providing an acc

139 Density functional theory was employed to rationalize the experimentally observed energy differ

140 sponding solvent-solute complexes allowed us to rationalize the experimentally observed opposite conf

141 energies of possible isomers were performed to rationalize the experimentally observed reactivity an

142 ctures and geometrical arguments, we attempt to rationalize the factors that under different conditio

143 The structures of the H50Q polymorphs help to rationalize the faster aggregation kinetics, higher s

144 lopment of theoretical models that were used to rationalize the findings.

145 content alone of salmon protamine is enough to rationalize the forces that package DNA in sperm head

146 A mechanism to rationalize the formation of all products is advanced

147 ume-Rothery size-difference factors are used to rationalize the formation of high-entropy solid solut

148 periments, a theoretical study was conducted to rationalize the formation of NPAH isomers based on th

149 n central for the last decades in attempting to rationalize the formation of polycyclic aromatic hydr

150 ulliken proposed a quantum-mechanical theory to rationalize the formation of such colored EDA complex

151 Reaction pathways to rationalize the formation of the different products a

152 orbitals of likely intermediates, were used to rationalize the formation of the new compound C(60)Cl

153 nd a detailed reaction scheme is constructed to rationalize the formation of the observed species.

154 tional mechanism discovery techniques helped to rationalize the foundation of the catalysis and ident

155 lowed by molecular dynamics (MD) simulations to rationalize the full scope of the SDM data and to exp

156 In order to rationalize the further development of this class of

157 syl group on the piperidine ring is proposed to rationalize the greater stability of the isomer with

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

159 Current hypotheses that attempt to rationalize the high degree of base selectivity exhib

160 Mechanistic models have been put forward to rationalize the high selectivities observed, which sh

161 omputational genomics, and molecular studies to rationalize the identification of key variants and ca

162 2//CASSCF level of theory was also performed to rationalize the involved mechanism.

163 the fate of stalled RFs provides a framework to rationalize the involvement of DNA2 in Seckel syndrom

164 We demonstrate that such domains may be used to rationalize the ion-coordinated environments provided

165 nd on the good solvent fraction is developed to rationalize the kinetic traces and further extend the

166 g of corresponding transition states, needed to rationalize the kinetics, remains obscure due to thei

167 Molecular modeling was used to rationalize the long-range coupling between the nitro

168 These findings provide a framework to rationalize the LOV domain architecture, as well as t

169 ory calculations were carried out and helped to rationalize the low-energy features present in the fl

170 n unusual Nepsilon-Co(2+) coordination mode, to rationalize the lower K(M) value of L-Arg and the low

171 gorithm beginning with ventilator adjustment to rationalize the management of severe breath-stacking

172 e NDSMs derived from Elk1, CBP, and Calpain2 to rationalize the mechanism beneath this reduced bindin

173 th a "superposition of ensembles" hypothesis to rationalize the mechanism by which IDP structure and

174 sing B3LYP functionals have been carried out to rationalize the mechanism.

175 romatic hydrogen pK(a) values have helped us to rationalize the metalation preference by the complex-

176 A computational investigation to rationalize the mode of substrate activation and the

177 To begin to rationalize the molecular basis for this functional d

178 ar compounds and provides a quantitative way to rationalize the more subtle stereoelectronic conseque

179 ten uses partial-mouth examination protocols to rationalize the need for resources so that the collec

180 pty, but enclosed regions, which we then use to rationalize the nonlocal deformation of elastic grids

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

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

183 bling a detailed structure-function analysis to rationalize the observed changes in performance.

184 To rationalize the observed changes in the spectra, we c

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

186 For the silicon analogue we have been able to rationalize the observed effects of alcohol concentra

187 of CSP methods and free energy calculations to rationalize the observed elusiveness of the third for

188 elp identify the mechanisms of reaction, and to rationalize the observed ionic products and reactivit

189 ring the ligand exchange process was invoked to rationalize the observed kinetics.

190 tical and electron beam simulations are used to rationalize the observed patterns.

191 llowed to clarify the reaction mechanism and to rationalize the observed preferential product stereoc

192 ightly too large, by approximately 30 k(B)T, to rationalize the observed rates of stalk-mediated proc

193 Theoretical calculations were performed to rationalize the observed regioselectivites and to she

194 turnover-limiting protonolysis is presented to rationalize the observed regioselectivities.

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

196 A model is presented to rationalize the observed self-assembly behavior.

197 /mol) bond formation were performed in order to rationalize the observed site selectivity.

198 A detailed DFT study is also presented to rationalize the observed stability toward hydrolysis

199 A model is presented to rationalize the observed stereoselectivity.

200 rformed on this series of complexes in order to rationalize the observed structural and spectroscopic

201 Computational studies were performed to rationalize the observed trends for TBD catalyzed pol

202 The use of in silico calculations allowed us to rationalize the obtained results and to improve the s

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

204 Theoretical studies have been undertaken to rationalize the origin of the enantioselective Diels-

205 ctivation-strain model of reactivity is used to rationalize the origin of the selectivity.

206 ylation transition state models are proposed to rationalize the origins of enantiodiscrimination in t

207 QM/MM calculations permit one to rationalize the origins of this Huisgenase activity a

208 el to S-, N-, and P-ylides we have been able to rationalize the outcome of different ylide reactions

209 annotates curated pathways that are relevant to rationalize the pathological consequences of cancer d

210 This study was undertaken in order to rationalize the peculiar (1)H NMR chemical shifts of

211 A ternary diagram is presented to rationalize the phases observed with NMR during the d

212 years with increasing frequency been invoked to rationalize the photochemistry of cyclic conjugated o

213 aken as whole, our NMR measurements allow us to rationalize the power performances of different elect

214 tural and biochemical characterization helps to rationalize the preference of ACAT1 for unsaturated a

215 Trying to rationalize the presentation of this extremely multif

216 iate is capable of formation and can be used to rationalize the products.

217 on/interaction energy control have been used to rationalize the rates and regiochemistries of cycload

218 iffusion, and/or collision patterns are used to rationalize the reaction product.

219 g with mechanistic and spectroscopic efforts to rationalize the reactivity and establish guidelines f

220 The DFT calculations were utilized to rationalize the regioselectivity of the addition reac

221 on H-atom migration reactions are presented to rationalize the relationship between the organic comp

222 ed molecular dynamics simulations allowed us to rationalize the results in terms of key interactions

223 n terms of biotin-binding sites) are studied to rationalize the results obtained on regular (tetraval

224 a (MM-PBSA) method were carried out in order to rationalize the results of ligand binding to lumazine

225 e system drive our investigation and help us to rationalize the results.

226 forts are still required in order to be able to rationalize the results.

227 We use molecular dynamics simulations to rationalize the role of solvation and its effect on p

228 A mechanism was proposed to rationalize the role of water in changing the reactiv

229 Align, a ligand alignment protocol, was used to rationalize the SAR of the series of thiadiazole base

230 Finally, a molecular docking model was used to rationalize the selective binding between a macrocycl

231 The models were used to rationalize the selectivity of a modified catalyst (1

232 r dynamics simulations have provided a model to rationalize the selectivity of our compounds for PfKR

233 NMR, mass spectrometry, and chemical studies to rationalize the selectivity.

234 ed a stereochemical model using DFT analysis to rationalize the sense of 1,5-syn stereoselectivities

235 A stereochemical model is provided to rationalize the sense of enantioinduction observed.

236 on and finite element analysis were utilized to rationalize the significantly improved compaction beh

237 In particular, it is not clear how to rationalize the small apparent insertion energy, Delt

238 DFT calculations have been performed to rationalize the stereochemical course of the reaction

239 on the reaction transition state allowed us to rationalize the stereochemical outcome.

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

241 Computational chemistry was used to rationalize the stereoinduction process.

242 ound carbene species and a model is provided to rationalize the stereopreference of the protein catal

243 have been mapped onto the hHMGCS2 structure to rationalize the structural basis for the disease path

244 onfirmed its Type I binding mode and is used to rationalize the structure-activity relationship and e

245 activity relationship analysis was conducted to rationalize the structure-activity relationship and t

246 ata collected and reported herein allowed us to rationalize the structure-activity relationship of th

247 To rationalize the structure-activity relationship of th

248 of small-molecule sEH-P inhibition and helps to rationalize the structure-activity relationships.

249 based molecular modeling studies that sought to rationalize the substrate specificity of the enzyme a

250 agus (BE) to esophageal adenocarcinoma (EAC) to rationalize the surveillance programs in patients wit

251 orbital interaction explanation is proposed to rationalize the tendency of nitrogen to planarize whe

252 The model can be used to rationalize the transient and steady deformation of b

253 near printing paths and derive a scaling law to rationalize the transition between dripping and jetti

254 electronic structure calculations were used to rationalize the trends observed, including direct com

255 es, and positioning of catalytic amino acids to rationalize the underlying electronic reaction mechan

256 l calculations (ab initio and DFT) were used to rationalize the unusual trans stereoselectivity for 6

257 Moreover, TDDFT calculations helped to rationalize the UV-vis absorptions of 5.

258 This study aims to rationalize the variability in the measured size of n

259 F(3).OEt(2)-catalyzed reactions are proposed to rationalize the Z-selective allyl additions.

260 nderstanding of this phenomenon is essential to rationalizing the evolution of freeze-tolerant organi

261 We present a qualitative guide to rationalizing the experimental outcome and use this t

262 nvestigate the NS binding, has paved the way to rationalizing the molecular basis of NS modulation.

263 This rigidity is key to rationalizing the protection toward aggregation that

264 Accordingly, we outline an approach to rationalizing the reactivity of arene-protonated meta

265 ork for pattern development provides a route to rationalizing the surface textures of other secreted

266 the impact of mutations on protein structure to rationalizing the variants' pathogenicity in terms of

267 mains of insoluble indole-based biopolymers, to rationalize their distinctive physical characteristic

268 sity of states D(omega) of glasses allow one to rationalize their peculiar low-temperature properties

269 interacting with the channel pore allowed us to rationalize their permeation mechanism in terms of a

270 actices of data science and further analyzed to rationalize their prediction performance.

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

272 rotation and translocation, it is necessary to rationalize these conflicting descriptions.

273 Thus, further efforts were undertaken to rationalize these contradictory results.

274 NMR studies were performed to rationalize these data.

275 We are able to rationalize these effects within an environmentally c

276 present a quantitative topological framework to rationalize these experimental observations.

277 In order to rationalize these experimental results, we propose th

278 To rationalize these findings, we generated yeast strain

279 To rationalize these findings, we measured enzyme and su

280 theory calculations, were performed in order to rationalize these findings.

281 To rationalize these functional requirements, we perform

282 To rationalize these phenomena, we look at the 3D water

283 er model for molecular junctions was invoked to rationalize these results in which R(0) is determined

284 To rationalize these results, a homology model of a rece

285 othetical binding models have been developed to rationalize these results, and they indicate that pi-

286 Theoretical calculations helped to rationalize these results.

287 e presence of the crowding agent is proposed to rationalize these results.

288 To rationalize this apparent inconsistency, Hopfield pro

289 To rationalize this emergent pattern of cell sizes, we p

290 the polymer brush and offer in silico models to rationalize this finding.

291 To rationalize this observation, we combine experiment a

292 Three decades ago, an attempt to rationalize this old rule, named for Clough, Lutz, an

293 A mechanism is presented to rationalize this out-of-equilibrium behavior that may

294 In order to rationalize this peculiar regioselectivity, the confo

295 To rationalize this phenomenon, a multiexcitonic spin-ze

296 DFT calculations are used to rationalize this structural modulation in terms of th

297 In an attempt to rationalize this switch in absolute configuration an

298 thodologies to probe reactions, with the aim to rationalize unknown mechanisms.

299 timation of structure formation is difficult to rationalize while retaining the assumption that the c

300 ng candidate and developed design principles to rationalize why longer alkyl chains or larger ring si