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 tuent, the beta-fluorine effect, was invoked to rationalize a 77:23 anti/syn ratio of 2-deuterio-1-fl

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

4 ore toxic products, thus making it difficult to rationalize a functional advantage for positive coope

5 This theory is used to rationalize a strategy of conducting a genome-wide se

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

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

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

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

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

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

12 SCOP participates in a project that aims to rationalize and integrate the data on proteins held i

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

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

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

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

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

18 To rationalize any physiological changes with such modif

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

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

21 analysis of this promotion effect allows us to rationalize both the electronic and the geometrical f

22 agnitude from 4 nM to 70 microM, permits one to rationalize both the potency and broadness of the inh

23 This observation is difficult to rationalize by "zipper" folding pathways that require

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

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

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

27 They also allow us to rationalize certain termination-defective and cold sh

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

29 plant 14-3-3 families and as such may serve to rationalize clustering in a biological context.

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

31 For indirect reciprocity to rationalize cooperation among genetically unrelated o

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

33 mains of CCR5 have been constructed and used to rationalize current biological data on the binding of

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

35 Larger anions, which are meant to rationalize data regarding a Hofmeister series of ani

36 The method is also able to rationalize differences in binding affinity for ligan

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

38 To rationalize disruption of coupling, which is independ

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

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

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

42 haracteristics are described and interpreted to rationalize experimental observations with respect to

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

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

45 ment with the junction model parameters used to rationalize gel electrophoretic data and with prelimi

46 ed to complement the Affymetrix software and to rationalize gene selection for experimental designs i

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

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

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

50 -1 in a highly similar conformation, helping to rationalize how the full-length protein participates

51 ew results on cytoplasmic dynein, we attempt to rationalize how these different classes of motors mig

52 Models to rationalize how transition state analogs inhibit thei

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

54 for drug-protein binding have been measured to rationalize in vivo phenomena.

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

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

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

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

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

60 To rationalize measurements, a fugacity-based model for

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

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

63 We illustrate its applicability to rationalizing MOF crystal structures by analysis of n

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

65 ix analysis of non-Watson-Crick base pairing to rationalize mutagenesis of tertiary motifs and system

66 Such complexes fail to rationalize negative cooperativity of epidermal growt

67 uding recent estimates of the value required to rationalize observations of rhombohedral (R) phase st

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

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

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

71 ive addition of Co(1+) to the N5-methyl bond to rationalize our results.

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

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

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

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

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

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

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

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

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

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

82 repulsive steric interactions, when seeking to rationalize selectivities.

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

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

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

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

87 To rationalize some of the experimental results, a detai

88 () compared to those of 1(H)() are also used to rationalize some of the observations.

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

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

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

92 y hyperthermophilic archaeal DNA polymerases to rationalize structural and functional differences bet

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

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

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

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

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

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

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

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

101 The structures are used to rationalize the binding affinities derived from the b

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

103 ese results and molecular modeling were used to rationalize the biological observations.

104 We use the structures to rationalize the carbohydrate binding specificities of

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

106 for this novel mode of propulsion and use it to rationalize the climbers' characteristic body posture

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

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

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

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

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

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

113 To rationalize the differences in folding efficiency, we

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

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

116 hannels to voltage and to lidocaine, helping to rationalize the distinctive behavior of cardiac sodiu

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

118 This model is used to rationalize the effect of various point mutations wit

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

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

121 The structural data was then used to rationalize the enzyme assay data.

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

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

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

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

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

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

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

129 To rationalize the experimental observations, a theoreti

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

149 docking studies were conducted in an attempt to rationalize the GSK-3beta selectivity of azaindolylma

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

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

152 structures and molecular modeling were used to rationalize the high potency resulting from incorpora

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

154 Molecular modeling has been used to rationalize the increased activity of the chlorohydri

155 Structural information was presented to rationalize the interplay between CRP sequence and cy

156 It is applied to rationalize the intervalence charge-transfer transiti

157 The native approaches are used to rationalize the inversion of the absolute configurati

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

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

160 l studies, and the combined data set is used to rationalize the kinetics of radical anion ring openin

161 ds grown in similar media, we have been able to rationalize the labeling pattern based on the well-kn

162 FMO theory has been used to rationalize the lack of regioselectivity in the react

163 The occupancy calculation was best able to rationalize the Leu3-regulated gene set over a Leu3 c

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

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

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

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

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

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

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

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

172 e and other bacterial transporters will help to rationalize the mechanisms for the increasingly compl

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

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

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

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

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

178 to MCAD and enoyl-CoA hydratase and is used to rationalize the observation that the line widths of t

179 The observed structure helps to rationalize the observations that full-length mature

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

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

182 are presented, and these structures are used to rationalize the observed biochemical SARs.

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 These channels are suggested to rationalize the observed dramatic reduction of fluore

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

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

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

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

191 e crossing regions between them, can be used to rationalize the observed reactivity in all cases.

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

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

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

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

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

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

198 A model is presented to rationalize the observed stereoselectivity.

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

200 (QSAR analysis) was conducted in an attempt to rationalize the observed structure-activity relations

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

205 he predicted nonadiabatic crossings are seen to rationalize the origins of a variety of experimental

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

207 In summary, simple rules to rationalize the pattern of energetic stability of nat

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

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

210 s and thermodynamics of misfolding allows us to rationalize the phenotypic diversity of amyloid disea

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

212 Trying to rationalize the presentation of this extremely multif

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

214 tify synthesis candidates, was also employed to rationalize the propensity for cycloaromatization of

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

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

217 DFT quantum mechanic methods were applied to rationalize the reactivity and to elucidate the elect

218 eled enzyme-substrate interactions allows us to rationalize the reduced metabolic activity of the lar

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

220 tions of the reactants and products are used to rationalize the relative energies and geometries of t

221 To rationalize the remarkably high and robust stereosele

222 ly, we have restructured the database models to rationalize the representation of genes and to prepar

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 ol-solvated nortricyclyl cations are invoked to rationalize the results.

227 opalladium carboxylate and phenol is invoked to rationalize the results.

228 Our findings, therefore, begin to rationalize the role of hDlg in the clustering of mem

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

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

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

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

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

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

235 cope of this method is explored, and a model to rationalize the sense of stereoselection is advanced.

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

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

240 Computational chemistry was used to rationalize the stereoinduction process.

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

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

243 tly inhibited, and use the complex structure to rationalize the structural basis of these results.

244 tructures of membrane-associated CA isozymes to rationalize the structural elements responsible for t

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

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

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

248 of alpha-hydroperoxy sulfides are suggested to rationalize the substituent-dependent formation of ox

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

250 ructure of D. discoideum UMP/CMP kinase aids to rationalize the substrate specificity of the human en

251 Structural analysis was used to rationalize the success and failures of SP and experi

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

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

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

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

256 Molecular models were constructed to rationalize the triplex selectivity of DB359, the mos

257 A mechanism has been proposed to rationalize the two competitive reaction pathways, an

258 docking studies were conducted in an attempt to rationalize the unexpected high VEGFR-2 selectivity o

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

260 We used the Woodhull-Eyring formalism to rationalize the values measured for the association a

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

262 To rationalize the varying cis-to-trans ratio, we propos

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

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

265 unds in the active site of human TP was used to rationalize their activities.

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

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

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

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

270 uctures of CAIV-inhibitor complexes allow us to rationalize these affinity trends and outline molecul

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

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

273 NMR studies were performed to rationalize these data.

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

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

276 To rationalize these findings, we generated yeast strain

277 To rationalize these findings, we measured enzyme and su

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

279 To rationalize these functional requirements, we perform

280 sidues into the known TATA box-TBP structure to rationalize these observations.

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

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

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

284 To rationalize these results, an analysis of the selecti

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

286 To rationalize these results, it is proposed that the S(

287 Theoretical calculations helped to rationalize these results.

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

289 To rationalize this apparent inconsistency, Hopfield pro

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

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

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

293 In order to rationalize this peculiar regioselectivity, the confo

294 To rationalize this phenomenon, a multiexcitonic spin-ze

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

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

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

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

299 y mutant proteins form amyloid, it is harder to rationalize why a wild-type protein adopts a native c

300 The irregular spacing is difficult to rationalize with classical double layer capacitance i