ライフサイエンスコーパス: configurational

1 -3 were assigned by a combination of J-based configurational analyses and chemical derivatization.

2 ng computational NMR tools including J-based configurational analysis and chemical-shift calculations

3 horinanes and performed a conformational and configurational analysis in solution and the solid state

4 cules was determined largely through J-based configurational analysis, but has been found to be incor

5 Configurational and conformational analysis of 1 and 2 h

6 n interactions, it is often assumed that the configurational and conformational entropy of the ligand

7 nique light on the relative contributions of configurational and conformational imprinting.

8 hat the intervening SCRs (8-17) may impart a configurational and spatial requirement for fH to bridge

9 1 can introduce HSD activity with unexpected configurational and stereochemical preference.

10 st that the structure of PTSD is ordinal and configurational and that emotional numbing differentiate

11 esent as a complex mixture of translational, configurational, and conformational isomers wherein the

12 -1-phosphate together with their unambiguous configurational assignment by VCD methods is reported.

13 th a reported degradation fragment enabled a configurational assignment for a major part of the reidi

14 Structural characterization and configurational assignment have been performed by X-ray

15 onomeric flavonoids may not be applicable to configurational assignment of complex 3,8''-biflavonoids

16 ts for 2,3-enopyranosyl systems was used for configurational assignment of complicated tetrasaccharid

17 We demonstrate that the original configurational assignment of one compound was wrong and

18 The method is also applied to the configurational assignment of substances bearing mono-,

19 natural fragment unambiguously verifies the configurational assignment of the natural isomer as (2R,

20 e from L-rhamnose was completed and used for configurational assignment of the sugar residue in 3.

21 eoisomers of plakinic acid A (2), allowing a configurational assignment of this incompletely characte

22 Three challenges toward the configurational assignment of this largest of the polyet

23 Configurational assignment was exclusively based on bios

24 The configurational assignments are based on the thermal int

25 Absolute configurational assignments have been made possible by X

26 ily feasible and generally useful method for configurational assignments of isolated methyl-bearing s

27 lar modeling represents a general method for configurational assignments of secondary amines.

28 data, however, could not lead to unambiguous configurational assignments of the two isomers.

29 both compounds, rotational dynamics driving configurational averaging (tau approximately 30 ps), alo

30 We present analysis of new configurational bias Monte Carlo and molecular dynamics

31 ong molecular dynamics runs and interspersed configurational bias Monte Carlo to ensure equilibration

32 mbination of the aggregation-volume-bias and configurational-bias Monte Carlo algorithms and the umbr

33 Specifically, a tailored configurational-bias Monte Carlo method that efficiently

34 Configurational-bias Monte Carlo simulations confirm the

35 ormation on the retention mechanism in RPLC, configurational-bias Monte Carlo simulations in the Gibb

36 s on retention in gas-liquid chromatography, configurational-bias Monte Carlo simulations in the Gibb

37 perature of 298.15 K were investigated using configurational-bias Monte Carlo simulations in the Gibb

38 ithm utilizes existing advanced reactive and configurational-biased MC techniques with new protocols

39 experimental data are instead indicative of configurational broadening of the diagonal distances.

40 r spermine, stretched DNA exhibits an abrupt configurational change from extended to condensed.

41 omplex is therefore gated by a rate-limiting configurational change of the complex.

42 fer, introduction of scattering sites, and a configurational change of the polymer.

43 on the influence of the Al-induced atomistic configurational change on the mechanical properties of C

44 ifying component-wise deformations to global configurational change via the inherent deployability of

45 l processes that directly convert photons to configurational changes are particularly attractive for

46 n polyatomic molecules undergoing bonding or configurational changes involve the participation of mul

47 The density and configurational changes of crystal dislocations during p

48 add up to a step-by-step description of the configurational changes of the photoisomerized retinal,

49 d by selectively inducing conformational and configurational changes within an embedded hydrazone rot

50 isomerization of the retinal and its initial configurational changes, deprotonation of the retinal Sc

51 e that subtype identity is generated using a configurational code of transcription factors that produ

52 double-Cys attachment each entails distinct configurational constraints of the BV adduct, which can

53 e in hydration to evaluate the hydration and configurational contributions to the helix-to-coil trans

54 proton transfer appears to be an outcome of configurational coupling through a PPI-like transition s

55 Nonlinear optical microscopy reveals both configurational defects such as torsional twisting, and

56 that there may be a correlation between the configurational degrees of freedom of the ILs and their

57 as been successfully used to parametrize the configurational dependence of important scalar physical

58 s (lel/ob), geometric isomers (fac/mer), and configurational diastereomers (R/S) arising from carbon

59 hysiological protein function, for resolving configurational differences between protein structures i

60 fferences largely reflect detailed geometric configurational differences that can either facilitate o

61 Each of these macrostates allows for configurational diffusion among a diverse ensemble of co

62 that diffusion along Ptrans may provide the configurational diffusion rate at the top of the barrier

63 Configurational disorder can be compositionally engineer

64 he number of strands in the sheet, the local configurational disorder in the sheet, the delocalizatio

65 ings validate the hypothesis that deliberate configurational disorder provides an orthogonal strategy

66 ation, including effects from vibrations and configurational disorder, of the relevant phases, yieldi

67 copy offer great potential for understanding configurational disorder, ultimately aiding the future d

68 s unprecedented structural insights into the configurational disorder-induced interfacial effect and

69 he host conformer by 0.6 A and decreases the configurational dispersion by approximately 2-fold.

70 is their constitutional, conformational and configurational diversity.

71 Furthermore, our ability to predict configurational effects will depend on understanding the

72 with photoexcitation of the outer orbital of configurational enantiomers of 1,3- and 2,3-butanediols

73 rrelation is observed between the changes in configurational energy and configurational entropy upon

74 The configurational energy computed for each element is used

75 h depends on elastic modulus but also on the configurational energy frozen in when the glass is prepa

76 ese packings are generated by minimizing the configurational energy using a Monte Carlo procedure.

77 partners, and chromatin, we undertake here a configurational ensemble approach to expand LSD1/CoREST

78 we illustrate the use of a symmetry-adapted configurational ensemble in the simulation of NMR spectr

79 istent and effective way for reproducing the configurational ensemble needed for consistent ab initio

80 ligand degrees of freedom computed from the configurational ensemble provide an unprecedented level

81 P function it is critical to determine their configurational ensemble, i.e., the collection of 3-dime

82 rth region was also predicted from simulated configurational ensembles and was experimentally validat

83 ature, T (g) For x < 17, the observed liquid configurational enthalpy vs. T displays a marked discont

84 with wild-type I-BABP, reflecting the large configurational entropic barrier to the coupled binding

85 that upon association HH8 incurs the largest configurational entropic penalty and also the smallest l

86 ed restraint release approach for evaluating configurational entropies and apply this approach to our

87 oil transition complement the differences in configurational entropies and provide the complete therm

88 Configurational entropies determined in dihedral angle s

89 Unusual subextensive configurational entropies that vary with particle size a

90 Configurational entropies were derived from the vibratio

91 Using this method, improved configurational entropy (ICE), we were able to design mo

92 utationally efficient method called Improved Configurational Entropy (ICE), which can be used to rede

93 KLLE system results from the smaller loss of configurational entropy accompanying the dimerization of

94 roposed to arise from an increase in protein configurational entropy along the reaction coordinate.

95 cal properties is tied to an increase in the configurational entropy and a decrease in the valence el

96 loop and reveal different components (e.g., configurational entropy and enthalpy) that stabilize the

97 tal NMR S(2) order parameters into the total configurational entropy and its changes.

98 ange, quantitative relationships between the configurational entropy and NMR S(2) order parameters ar

99 s a direct linear relationship between total configurational entropy and the number of favorable, alt

100 rystalline state), is averted and the liquid configurational entropy appears to comply with the third

101 The computed changes in configurational entropy are comparable in magnitude to t

102 These reductions in configurational entropy are more than sufficient in magn

103 ent source of entropy, the onsite electronic configurational entropy arising from coupling between or

104 In this context, the configurational entropy arising from oxygen off-stoichio

105 rent view of the roles of electrostatics and configurational entropy as determinants of affinity in t

106 medium-entropy alloys are presumed to have a configurational entropy as high as that of an ideally mi

107 first experimental estimate of the change in configurational entropy associated with the helix-to-coi

108 t the extent of ordering is dependent on the configurational entropy available to each system at the

109 The electrostatic, nonpolar, and configurational entropy binding contributions were evalu

110 ped rigid residue scan method combining with configurational entropy calculation and principal compon

111 novel and systematic approach to extracting configurational entropy changes due to correlated motion

112 ate, it must include a careful accounting of configurational entropy changes.

113 We also show that configurational entropy compensates significantly for th

114 quantify the amount of heterogeneity in the configurational entropy contribution to the free energy.

115 A rationale for this is that the configurational entropy contribution to the total free e

116 In the current study, the configurational entropy contributions to the binding bet

117 total number of interparticle bonds and the configurational entropy cost associated with these bonds

118 d state at high temperature due to the extra configurational entropy despite the fact that the undist

119 balance between hydrophobic interactions and configurational entropy determines the thermal stability

120 of this intriguing gas-like adhesion is the configurational entropy difference between the freestand

121 Here we show that changes in configurational entropy due to metastable micro(scopic)s

122 The Abeta42 monomer likely has less configurational entropy due to restricted motion in the

123 istribution, and, thus, the evolution of the configurational entropy during solidification, is undert

124 However, the changes in the side-chain configurational entropy explain only part of the thermod

125 imation appears to markedly overestimate the configurational entropy for systems with multiple occupi

126 d on information theory and uses measures of configurational entropy in a biomolecular system to iden

127 ts the major premise of HEAs--that increased configurational entropy increases the stability of disor

128 The configurational entropy is among the key observables to

129 The study shows that configurational entropy is an important yet largely over

130 Also, the configurational entropy is found to vary substantially a

131 The computed change in configurational entropy is large and has a major contrib

132 The computed loss in ligand configurational entropy is large, contributing approxima

133 ate that the osmotic pressure resulting from configurational entropy is much smaller in cartilage (ba

134 We find that onsite electronic configurational entropy is sizable in all lanthanides, a

135 The loss of configurational entropy is smaller for EYSM than for POP

136 Configurational entropy is thought to influence biomolec

137 The results show that the majority of configurational entropy loss for the interaction was due

138 pothesis is the difference in the side-chain configurational entropy loss upon helix formation.

139 ll as balance in several energetic terms and configurational entropy loss.

140 nally restricted, which is associated with a configurational entropy loss.

141 ion energy at the expense of further protein configurational entropy loss.

142 d interactions but are partly compensated by configurational entropy loss.

143 This result suggests that the configurational entropy must be accounted for to reliabl

144 superlattice structure is stabilized by the configurational entropy of anion disorder across the ter

145 y means of this model we could calculate the configurational entropy of the adsorption system, which

146 y-stabilized materials are stabilized by the configurational entropy of the constituents, rather than

147 ic stability conferred by an increase in the configurational entropy of the folded state.

148 Below T (gm) , the configurational entropy of the frozen glass continues to

149 om favorable drug-induced alterations in the configurational entropy of the host quadruplex as well a

150 his reaction, which is driven forward by the configurational entropy of the released molecule, provid

151 tiveness and, in this manner, contributes to configurational entropy of the system.

152 of stabilization; cross-linking reduces the configurational entropy of the unfolded state whereas me

153 In this mechanism, the configurational entropy of the unfolding molecule is red

154 Measurements of the configurational entropy require, however, some approxima

155 As the number of elements increases, the configurational entropy rises slowly while the probabili

156 ment a novel numerical scheme to measure the configurational entropy Sigma(T) in supercooled liquids,

157 ferences in the extent of reduction in chain configurational entropy that occurs upon formation of no

158 For the first time we identify configurational entropy that originates from side-chain

159 alidity of the Adam-Gibbs relation (relating configurational entropy to structural relaxation time) e

160 lculations also indicate that the changes in configurational entropy upon binding oppose association

161 en the changes in configurational energy and configurational entropy upon binding, resulting in near-

162 activation likely reflect greater mobility (configurational entropy) in the cytoplasmic domain, as c

163 re intrinsically disordered (i.e., have high configurational entropy), have multiple sites of posttra

164 ation based on the temperature dependence of configurational entropy, and it offers an accurate predi

165 ion on binding to a protein causes a loss of configurational entropy, and thus a penalty in binding a

166 ent source of entropy, the onsite electronic configurational entropy, arising from coupling between o

167 issociation is accompanied by an increase in configurational entropy, DeltaSconf, of approximately 23

168 rative motion accompanying the drop in fluid configurational entropy, emergent elasticity, or the van

169 riment and provide insight into the roles of configurational entropy, preorganization, and induced fi

170 clude that lower RNA flexibility, or reduced configurational entropy, widens the free energy gap betw

171 fining pore walls compensate for the loss of configurational entropy.

172 ean energy change on binding and the cost in configurational entropy.

173 and the resulting pressure is attributed to configurational entropy.

174 ry systems, alluding to their high degree of configurational entropy.

175 nd models for relaxation of glasses based on configurational entropy.

176 ntropy is opposite to the apparent change in configurational entropy.

177 nal tools, we obtain four estimates of their configurational entropy.

178 indicating that the crystal is dominated by configurational entropy.

179 educes conformational fluctuations and hence configurational entropy.

180 60 and C70 due to the associated increase in configurational entropy.

181 elaxation time and a concomitant decrease of configurational entropy.

182 panning both alpha-helices, which lowers the configurational entropy; and 2), more favorable intermol

183 n a coordinate transformation of the complex configurational equilibrium distribution to a distributi

184 Rejuvenation is the configurational excitation of amorphous materials and is

185 e odd n and even n dimers is probably due to configurational factors governed by the spatial separati

186 fast folding of ubiquitin is dependent upon configurational flexibility in the C-terminal part of th

187 ons suggests that affinity for carboxylates, configurational flexibility, and kinetic factors may all

188 Finally, the configurational fluxionality of the rhodium-allyl interm

189 ractically little is known about how habitat configurational fragmentation influences multi-trophic f

190 well-tempered metadynamics to calculate the configurational free energy along a single transition fr

191 ement inside a chaperonin-like cavity on the configurational free energy of water by calculating solv

192 ed conceptually in terms of diffusion over a configurational free-energy landscape, typically reduced

193 rcoiled DNA to a plane greatly restricts its configurational freedom, and could conceivably alter cer

194 By reducing DNA's configurational freedom, the holes act as molecular weig

195 of stretching and confinement on a polymer's configurational freedom.

196 in hardening, indicating that they have less configurational freedom.

197 hat outweighs the influence of the permanent configurational handedness established at the asymmetric

198 The epitope is configurational in nature, since its recognition was aff

199 n intrinsic temperature is computed based on configurational information about the protein.

200 a function of their ability to preserve the configurational information, I, and large-scale fluctuat

201 ersion is unprecedented and differs from the configurational instability of organolithiums that are s

202 with LDA and HCO(2)CH(2)CF(3) avoids loss of configurational integrity at the isopropyl group, giving

203 asymmetric catalysis, particularly where the configurational integrity of the products is problematic

204 s enhanced in the reduced form and that this configurational interaction between the donor and accept

205 by means of a user-friendly (E)-1 --> (Z)-1 configurational interconversion.

206 cases, the hydrocarbon moiety had undergone configurational inversion at C14 to give the cis 14S DB[

207 Such configurational inversion causes the chlorogenic acid st

208 ate (E)-22 revealed a preference for the (E)-configurational isomer (K(i) = 31.2 nM), and successful

209 nsistent with the isolation of only a single configurational isomer, assigned to the trans (E) config

210 gand exchange followed by conformational and configurational isomerization and then C-H cleavage.

211 Such differences in binding mode in configurational isomers are so far unexplored and a feat

212 Bilirubin and its configurational isomers are transported to the liver by

213 alix[4]pyrrole 1 is formed as cis- and trans-configurational isomers, the structures of which have be

214 Thus, peptoids are mixtures of configurational isomers, with the number of isomers incr

215 es controllable fractional tuning of the two configurational isomers.

216 ologically distinct figure-eight retains the configurational lability of the helicene precursor.

217 id chromatography (HPLC) resolution or, when configurational lability was too high, through VT-HPLC a

218 Sampling of the configurational landscape is conducted using temperature

219 by a collection of chaperones that alter the configurational landscape of a given client protein thro

220 stion comparative studies to investigate the configurational landscape of pro-IL-1beta and the role t

221 cessing of spatiotemporal (acceleration) and configurational (limb displacement) features of seen act

222 ent with previously published results on the configurational magnetizations of the model.

223 ase transitions on topologically-constrained configurational manifolds.

224 The high level of configurational memory in this rearrangement relies on t

225 ons with the carbene sigma-donor ligands and configurational mixing (hybridization) with higher lying

226 possibilities-the catalytic potential Q-in a configurational mixture.

227 roducts, not being amenable to structural or configurational modifications.

228 architectures that collectively increase the configurational options available for design by a factor

229 nto 'model hamiltonians' whose variables are configurational order parameters (atomic positions, spin

230 irical interatomic potentials to explore the configurational phase space of boundaries, and thereafte

231 ere, we report studies on conformational and configurational preferences of organometallic complexes

232 d dimer of phenalenyl thereby explaining the configurational preferences.

233 blished around the glass transition, and the configurational properties along with the plane-strain f

234 the effects of nonspecific HU binding on the configurational properties of DNA directly.

235 rage structural features of hydration water, configurational properties of single water molecules, an

236 at explicitly includes molecular details and configurational properties of the lipid molecules.

237 e that subtype identity is generated using a configurational (rather than combinatorial) code of tran

238 of 1 did not, providing confirmation of the configurational reassignment of the N-terminal residue o

239 In all cycloalkene bisadducts, the configurational relationship of the two thianthrenium gr

240 e-MeOH, provided 29% of re-formed substrate (configurational retention) and 71% of the (-)-sp enantio

241 the first example of a chemically controlled configurational rotary switch.

242 These chemically controlled configurational rotary switches exist primarily as the E

243 To establish the importance of proper configurational sampling and the need for a complete rep

244 Houston Brownian Dynamics Program (UHBD) and configurational sampling by the Daughter of Turnip (DOT)

245 In this study, we have performed extensive configurational sampling for the isolated C-terminal fra

246 roperties of small biological molecules, and configurational sampling of beta-hairpin pentapeptide YP

247 Efficient configurational sampling of the EK peptide over a wide t

248 amics simulations of alphaS, with much lower configurational sampling requirements and computational

249 edding method while still retaining a proper configurational sampling.

250 A configurational search protocol based on simulated annea

251 We argue that the configurational searches for such processes are in the t

252 s enable many experimental manipulations and configurational simulations of active soft matter for op

253 conformations in a dynamic fashion, causing configurational slippage that often leads to repeat expa

254 he linkage between biopolymer conformational/configurational space and biological function, such as i

255 ation via atomic vibrations that probe local configurational space and interaction between neighbouri

256 cally prohibits thorough dynamic sampling of configurational space and, thus, requires approximations

257 tate; (ii) passage into the folded region of configurational space as stem base-pairs form and gain h

258 A surface restricts the configurational space available to the pair of interacti

259 he nanopore geometry and hence the available configurational space for the DNA.

260 rt materials adds an active dimension to the configurational space of some structural components.

261 reaction mechanism, appropriate sampling of configurational space, and a suitable choice of a struct

262 onstant, found by averaging over the full 3D configurational space, captures the chromatographic diff

263 minimization, escape to different regions of configurational space, finally leads to clear protein dy

264 nsemble, allowing the exploration of a large configurational space.

265 to account because of incomplete sampling of configurational space.

266 h, asymptotically, takes place in a confined configurational space.

267 ibility, and their ability to sample a large configurational space.

268 iates followed by the determination of their configurational stability and the challenges of developi

269 ng with optimization efforts that overcame a configurational stability issue arising from restricted

270 from a phenyl sulfone was realized, and the configurational stability of a nonanomeric spiroacetal w

271 The study highlights the configurational stability of carbon-bonded palladium est

272 The chemical and configurational stability of lithiated C2-substituted th

273 and may hold additional implications for the configurational stability of P-stereogenic phosphine lig

274 ive addition intermediates indicate that the configurational stability of Pd-C(Ar) bonds is dependent

275 al KR domains, while revealing an unexpected configurational stability of the ACP-bound 2-methyl-3-ke

276 The configurational stability of the alpha-S-organolithium s

277 investigations, including an estimate of the configurational stability of the benzyllithium species 9

278 solated and investigated with respect to the configurational stability of their biaryl axis using dyn

279 to propose a plausible hypothesis as to the configurational stability of these silyl cations.

280 ents are useful in asymmetric synthesis, and configurational stability of these species is critical t

281 n ortho position confers enough chemical and configurational stability to monofluorobenzylcarbanions

282 In our case, their high configurational stability was due to the slow release of

283 s the perfect balance between reactivity and configurational stability.

284 an ethereal solvent can dramatically affect configurational stability.

285 of water and hydrogen bonding in the protein configurational stability.

286 This confirms the unique configurational state of these glasses.

287 ate of the LBD dimer is indeed the preferred configurational state, which remained stable in the simu

288 that is extremely sensitive to the frozen-in configurational state.

289 ctor, we observe dynamics involving distinct configurational states, in which transitions are accompa

290 ral propensity of the LBD dimers for various configurational states.

291 ure slightly favors the beta-anomer, but the configurational status in DNA is unknown.

292 On the basis of previous conformational and configurational studies of 4-aryl-substituted cyclophosp

293 scertained on the basis of an exhaustive DFT configurational study of tetraponerines, which fulfils t

294 In rigid dendrimers 2a-e, the azobenzene configurational switch was linked to phenylacetylene den

295 performed in potential energy space and the configurational temperature is collected as a function o

296 r jammed, leading to a natural definition of configurational temperature.

297 rom this relation coincides with the Edwards configurational temperature.

298 An experimental study of the configurational thermodynamics for a series of near-eute

299 This rule of configurational transmission aided in elucidating the me

300 ically linked PHO5 promoter copies--that the configurational variation, indeed, is intrinsically stoc