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 olecular modeling indicates a close relative configurational and conformational match between 40 and

8 ing electrostatic interactions indicate that configurational and entropic factors may actually favor

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

10 1 can introduce HSD activity with unexpected configurational and stereochemical preference.

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

12 ntropy used in our correlation contains both configurational and vibration-related contributions.

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

14 vities including preference for the opposite configurational arrangement from the one preferred in co

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

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

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

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

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

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

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

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

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

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

25 Configurational assignment was exclusively based on bios

26 ,2S) absolute stereochemistry, a revision of configurational assignment.

27 ral scope of our methodology and confirm the configurational assignment.

28 The configurational assignments are based on the thermal int

29 Absolute configurational assignments have been made possible by X

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

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

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

33 onjugates that has greatly hampered previous configurational assignments.

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

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

36 urface tension and temperature ensemble with configurational bias Monte Carlo moves to different regi

37 molecular dynamics runs, separated by 10,000 configurational bias Monte Carlo steps, were carried out

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

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

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

41 Configurational-bias Monte Carlo simulations confirm the

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

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

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

45 systems proceeded by use of a hybrid MD and configurational-bias Monte Carlo technique using one atm

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

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

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

49 binding of HIV-1 envelope to CD4 initiates a configurational change in glycoprotein 120 (gp120), enab

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

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

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

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

54 ide chain of the molecule; disruption of and configurational changes in the cyclopropyl moiety; disru

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

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

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

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

59 sive mixing, exhibit significantly different configurational character.

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

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

62 Thermal configurational data on neat liquids are used to obtain

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

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

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

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

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

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

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

70 The kinetics are modeled as configurational diffusion on a free energy surface obtai

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

72 Configurational disorder can be compositionally engineer

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

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

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

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

77 is their constitutional, conformational and configurational diversity.

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

79 Relative configurational energies evaluated at Hartree-Fock level

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

81 The configurational energy computed for each element is used

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

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

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

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

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

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

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

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

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

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

92 Configurational entropies determined in dihedral angle s

93 Unusual subextensive configurational entropies that vary with particle size a

94 Configurational entropies were derived from the vibratio

95 d as the system cools, and predicts that the configurational entropy (a measure of the number of loca

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

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

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

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

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

101 ion lies in the interplay between changes in configurational entropy and intermolecular energetics in

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

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

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

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

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

107 However, when changes in configurational entropy are taken into account as well,

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

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

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

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

112 We calculate the configurational entropy at points spanning a large regio

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

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

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

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

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

118 We also show that configurational entropy compensates significantly for th

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

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

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

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

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

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

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

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

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

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

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

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

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

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

133 The configurational entropy is among the key observables to

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

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

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

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

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

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

140 Configurational entropy is thought to influence biomolec

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

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

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

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

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

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

147 ommon temperature of measurement, the higher configurational entropy of a cold-adapted enzyme may fos

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

149 he polymer-in-a-box mechanism, the change in configurational entropy of the collagen molecule on dena

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

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

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

153 molecule is thermally stabilized by loss of configurational entropy of the molecule in the fiber lat

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

172 indicating that the crystal is dominated by configurational entropy.

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

174 and the resulting pressure is attributed to 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 t the diffusive dynamics are governed by the configurational entropy.

178 educes conformational fluctuations and hence configurational entropy.

179 hermic bond breaking and concomitant gain in configurational entropy.

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

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

182 elaxation time and a concomitant decrease of configurational entropy.

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

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

185 the corresponding intensities of adhesion at configurational equilibrium, both L and H should have be

186 Rejuvenation is the configurational excitation of amorphous materials and is

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

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

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

190 ntly show that the rearrangement is a facile configurational fluctuation of the associated proteins,

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

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

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

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

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

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

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

198 These studies provide evidence that configurational gating does not control electron transfe

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

200 s the variation of fragility with a liquid's configurational heat capacity density.

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

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

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

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

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

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

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

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

209 Such configurational inversion causes the chlorogenic acid st

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

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

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

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

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

215 zation of NOE constraints from cis and trans configurational isomers is illustrated.

216 Configurational isomers of carotenoids and their nondiet

217 The two configurational isomers that pair two dipolar donor-acce

218 Multiple configurational isomers were observed, but because of ex

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

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

221 es controllable fractional tuning of the two configurational isomers.

222 Sampling of the configurational landscape is conducted using temperature

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

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

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

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

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

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

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 d dimer of phenalenyl thereby explaining the configurational preferences.

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

233 that the temperatures characteristics of the configurational properties correlate well with the maxim

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 ic properties of DMPC/DSPC mixtures with the configurational properties shows that the temperatures c

238 The modeled fiber undergoes large-scale configurational rearrangements without significant pertu

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

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

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

242 urational reversal in the thiazoline moiety; configurational reversal and substituent modifications a

243 clopropyl moiety; disruption, oxidation, and configurational reversal in the thiazoline moiety; confi

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

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

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

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

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

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

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

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

252 edding method while still retaining a proper configurational sampling.

253 A configurational search protocol based on simulated annea

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

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

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

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

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

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

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

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

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

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

264 -generating substates through changes in the configurational space of the protein.

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

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

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

268 to account because of incomplete sampling of configurational space.

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

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

271 s- and trans-18 and (S)-39 indicate that the configurational stability of a carbamate-stabilized orga

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

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

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

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

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

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

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

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

280 These compounds show improved configurational stability of the C-4 diastereomeric cent

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

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

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

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

285 s the perfect balance between reactivity and configurational stability.

286 an ethereal solvent can dramatically affect configurational stability.

287 This confirms the unique configurational state of these glasses.

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

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

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 ectra without first determining the complete configurational structure of the pesticides.

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

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

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

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

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

298 rom this relation coincides with the Edwards configurational temperature.

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