ライフサイエンスコーパス: transition state

1 lving a sigma complex and oxidative cleavage transition state.

2 by two rotations and a final bond formation transition state.

3 ingle step via a concerted Meisenheimer-type transition state.

4 ue to stabilization of the oxocarbenium-like transition state.

5 tinct roles in stabilizing the heme transfer transition state.

6 anion are integral to enantiocontrol in the transition state.

7 -crown-6 via two hydrogen bonds to the S(N)2 transition state.

8 tent with electrostatic stabilization of the transition state.

9 rbenium ion that forms and the deprotonation transition state.

10 ciates by hydrogen atom emission via a tight transition state.

11 addition products are accessed from the same transition state.

12 a negative slope consistent with a cationic transition state.

13 echanism via a bifurcated hydrogen bond as a transition state.

14 structurally resembles the hydride transfer transition state.

15 fects and halogen-atom polarizability in the transition state.

16 the gamma-phosphate to align the hydrolysis transition state.

17 nd electron are transferred unequally at the transition state.

18 stromal state or a mesenchymal-to-epithelial transition state.

19 orientation of the alpha-vinyl group in the transition state.

20 f the 5- cluster lies close to the gas-phase transition state.

21 nteractions between the protein and reaction transition state.

22 cluding the degree of proton transfer in the transition state.

23 e product are only partially realized at the transition state.

24 is known about the structure of the related transition state.

25 the electron and proton tunnel from a common transition state.

26 in close proximity truly form a mixed-metal transition state.

27 ization of the two CF(2) groups in the 4 + 2 transition state.

28 lead to either type of cycloadduct from one transition state.

29 fore the formation of the productive folding transition state.

30 regioselectivity-determining transmetalation transition state.

31 ormation through a seven-membered pericyclic transition state.

32 ent to occupy a pseudo-axial position in the transition state.

33 tabilization of the developing dipole in the transition state.

34 l substituent in the six-membered allylation transition state.

35 ntrinsic ring strain accumulated in reaction transition states.

36 tones due to their strained four-member ring transition states.

37 interactions (NCIs) in the stereocontrolling transition states.

38 millimeter-wave spectroscopy to characterize transition states.

39 arriers but also are associated with earlier transition states.

40 ted pericyclic reactions involving ambimodal transition states.

41 s fragment by the loss of pyridine via loose transition states.

42 ive charge in the C-Si and C-B bond breaking transition states.

43 stabilization of polar or ionic intermediate transition states.

44 culated energy barriers of the corresponding transition states.

45 ed to invert between thermodynamic minima or transition states.

46 y functional theory calculations of possible transition states.

47 kinetically favourable "normal"-sized cyclic transition states.

48 mined by comparing the energies of competing transition states.

49 the rate-limiting C-H reductive elimination transition states.

50 he side-chain functionalities and TBD in the transition states.

51 d to be part of an eight-centered polycyclic transition state according to a detailed DFT PCM/DFT/B3L

52 f ACBP without affecting the position of the transition state along the reaction coordinate.

53 We define molecular transition states along more than ten nephron segments s

54 a substrate docking exosite and a C-terminal transition-state analog moiety targeted to the active si

55 emarkably stable with ADP.BeF(3) (-) and the transition state analogs ADP.AlF(X) and ADP.MgF(X), bein

56 cytidine deaminase, addition of two putative transition-state analogs, zebularine and tetrahydrouridi

57 duct leporin C, and a retro-Claisen reaction transition-state analogue to understand the structural b

58 Fifteen unique transition-state analogues are described here and are us

59 Designed as transition-state analogues by mimicking the oxacarbenium

60 Transition-state analogues designed for HpMTAN and MTAP

61 we find clear evidence for a solenoid-shaped transition state and a curl intermediate.

62 cts to the ATP phosphates that stabilize the transition state and orient the PP(i) leaving group.

63 teraction to Na(+) binding, stability of the transition state and the allosteric E*-E equilibrium of

64 unique geometry of SAAs, the location of the transition state and the binding site of reaction interm

65 e-well potential and thereby to identify the transition state and the required activation barrier.

66 Our findings support the view that the transition state and, by inference, any encounter comple

67 rocedure to identify kinetically significant transition states and adsorbed intermediates.

68 he supramolecular DES complex stabilizes the transition states and favors the enthalpy-driven binding

69 nt C-H bond elongation in both rate-limiting transition states and suggest that the large k(H)/k(D) f

70 ons from 1) the dissociated state and 2) the transition state, and follow time evolution using severa

71 f the ylide, regardless of the nature of the transition state, and regardless of the positioning of t

72 pre-catalytic state, a vanadate mimic of the transition state, and the product.

73 retention products are formed from the same transition state, and the trajectories accurately accoun

74 rrounding the stability of intermediates and transition states are delineated.

75 and pai...pai in C2-P1) in stereocontrolling transition states are found to be the differentiating fa

76 s-Alder (HDA) cyclizations from an ambimodal transition state, as well as a [3,3]-retro-Claisen rearr

77 mune receptor ZAR1 in monomeric inactive and transition states, as well as the active oligomeric stat

78 encode the properties of the parent molecule transition state at which the fragment molecule was born

79 r, for example, E542K and E545K, reduces the transition state barrier (ka), releasing autoinhibition

80 agation rate coefficient (k(p)), reveals the transition state barrier for polycarbonate formation: De

81 alculations, it was found that spin density, transition-state barriers (kinetic control), and thermod

82 ed and the catalytic cycle is devoid of high transition-state barriers.

83 avior where the structures of the folded and transition states become more different as their free en

84 captured coral in a previously unrecognized transition state between mutualism and antagonism.

85 Dysplasia is considered a key transition state between pre-cancer and cancer in gastri

86 ete ILC2-committed population and delineated transition states between early progenitors and a highly

87 The absence of a post-transition state bifurcation in the related oxidopyridin

88 tion of products probably arises from a post-transition-state bifurcation in the reaction pathway, an

89 rge number of organic reactions feature post-transition-state bifurcations.

90 ng the full and specific expression of large transition-state binding energies.

91 e ester group rigidifies the dihydroxylation transition states by forming a favorable pai-stacking in

92 The singlet cyclobutyne transition state ( C(2 v)) exhibits a ring puckering ima

93 Transition-state calculations reveal that protecting gro

94 ronic nature of substituents, the pericyclic transition state can become an energy minimum, leading t

95 ises Na(+) binding, reduces stability of the transition state, collapses the 215-217 segment into the

96 the ability of the reactant to follow a post-transition-state concerted trajectory on the bifurcated

97 group and the tetrazine substituents in the transition state contribute to the atypical structure-ac

98 cted by the Gibbs free energy values for the transition states, Delta G(*)(303), which are significan

99 able entropy gains produced when epoxidation transition states disrupt hydrogen-bonded H(2)O clusters

100 distances rather than following conventional transition-state dissociation; incipient radicals from t

101 Just one of the 30 characterized transition states dominates the enantioselectivity, whic

102 n of the corresponding oxocarbenium ion-like transition state during hydrolysis.

103 g Eyring analysis, implying a highly ordered transition state during the HAA step.

104 The post-transition-state dynamics in CO oxidation on Pt surfaces

105 Ground and transition state energies were determined both experimen

106 s based on triplet state energy transfer and transition state energy feasibility.

107 xides with pendant ortho aryls influence the transition state energy for the cycloreversion step.

108 charge buildup on the Au and increasing the transition state energy.

109 specialized quantum chemistry methods on the transition-state energy of cyclobutadiene, while being c

110 inor population residing at the barrier top [transition state ensemble (TSE)].

111 Fluctuations in the transition state ensemble are reduced compared to the gr

112 pported by previous experiments-and that the transition state ensemble was characterized by formation

113 derpinned by its conformationally restricted transition state ensemble, revealing a link between sequ

114 Here, we determine the transition-state ensemble of the rate-limiting conformat

115 or high pressure in the deep-sea, we detail transition state ensembles that differ in solvation as d

116 Capturing transition-state ensembles begins to complete the cataly

117 accelerates carbonate attack by lowering the transition state enthalpy.

118 coordination occurs at Mg(II), with reduced transition state entropy, while the Co(II) centre accele

119 f H/D exchange NMR experiments validates the transition state existing in the fourth stage of the mec

120 H...C stabilization in some intermediates or transition states favors the hydrogen transfer reaction

121 mistry, which implies the destabilisation of transition states featuring electron-donating groups in

122 The 2 + 2 cycloadduct is formed by an anti-transition state followed by two rotations and a final b

123 To obtain insights into the transition state for a coupled binding and folding react

124 nical force of cycling myosin to achieve the transition state for activation.

125 y stages of the reaction path and in a later transition state for beta-lapachone.

126 between the substrate and the ligand in the transition state for borylation.

127 both proteins are largely disordered in the transition state for complex formation, except for two h

128 The results of this analysis suggested a transition state for complexation and decomplexation in

129 ided rare insights into the structure of the transition state for conformational exchange.

130 of FUMP is ca. 19 kcal/mol smaller than the transition state for decarboxylation of OMP, and ca. 8 k

131 and increasing the probability of forming a transition state for H addition.

132 the aryl-amide bond, stabilizing the planar transition state for racemization by approximately 40 kJ

133 lusion that interactions which stabilize the transition state for ScOMPDC-catalyzed decarboxylation a

134 ger apparent side chain interaction with the transition state for the deuterium exchange reaction.

135 n (asynchronous bond formation, and a second transition state for the interconversion of the products

136 resonance form, which ensures a lower energy transition state for the isomerization reaction.

137 The stabilization of the transition state for the OMPDC-catalyzed deuterium excha

138 of the emerging C-C bond as early as at the transition state for the oxaphosphetane formation step i

139 an interesting pyridone-assisted bimetallic transition state for the oxidative addition step in meth

140 turn and assemble the large-sized cyclophane transition state for the remote C-H activation, a synthe

141 by PhB( (t)BuIm)(3)Co(III)O reveals that the transition state for these processes contains significan

142 Transition states for all the reactions have been identi

143 Transition states for H(2)O(2) decomposition hydrogen bo

144 aring the free energies of the reactants and transition states for the catalyzed and uncatalyzed reac

145 regions based on these structures identifies transition states for the favored and disfavored reactio

146 case, prompting us to investigate potential transition states for the reaction.

147 These observations suggest that the transition states for these reactions are imbalanced.

148 the presence of strong polar effects in the transition-state for C-N bond formation/ring-opening.

149 s in orientations optimized to stabilize the transition state, for a novel chemical reaction not foun

150 tics and energetics of the intermediates and transition states formed on the potential energy surface

151 8) = 11 kcal/mol stabilization of the former transition state from interactions with the nascent CO(2

152 Transition states from singlet cyclobutylcarbene to bicy

153 lly accessible, which is consistent with the transition state geometries proposed by Bode and Kozlows

154 razide rings are able to accommodate optimal transition-state geometries that minimize the unfavorabl

155 that closely mimics the linear, 180 degrees transition state geometry found in the NNMT-catalyzed SA

156 n-membered catalyst achieving a nearly ideal transition-state geometry that is comparable to that of

157 n terms of such effects where the rotational transition state has broken the interaction between dono

158 s of the geometries of the intermediates and transition states helps to pinpoint the main factors con

159 reproduced the experimental observation of a transition state imbalance.

160 group, along with the geometry of the cyclic transition state in directed C-H activation, as core mol

161 We conclude that cyclobutyne is a transition state in its singlet ground state, based on n

162 cles proceeds via an unsymmetrical concerted transition state in which there is partial positive char

163 to interpret the competing diastereoisomeric transition states in this example in order to identify t

164 sive conformational analysis of the relevant transition states indicates that alcohol attack to the m

165 hemical properties of a dipeptidyl series of transition state inhibitors of norovirus 3CL protease, a

166 oviding evidence for both CH-pai and pai-pai transition state interactions as critical features.

167 Obtaining more detailed insights into the transition states involved assists in understanding the

168 onal investigation of the mechanisms and the transition states involved in phosphate ester hydrolysis

169 The key intermediates and the transition states involved in this reaction path were un

170 a a so-called harpooning mechanism where the transition state involves a folded conformation due to t

171 ction on the basis that the formation of the transition state involves a positive DeltaV( ) of activa

172 magnitude of mutational perturbations of the transition state is controlled in part by the size or "w

173 values and Bronsted plots suggested that the transition state is globally robust with respect to most

174 g is diffusion limited and indicate that the transition state is highly similar to the free state.

175 e charge distribution at the tunneling ready transition state is in agreement with the Hammett correl

176 calculations showing that the highest energy transition state is metallacyclobutane formation.

177 pyramidal concerted metalation-deprotonation transition state is presumable.

178 DFT calculations show that the transition state leading to the major enantiomer feature

179 charged catalyst stabilize the highly polar transition state, leading to lower free energy barriers

180 ed through highly ordered cyclic or bicyclic transition states, leading to remarkable levels of diast

181 sigma-donors, show a strong aptitude to form transition-state metal complexes.

182 dynamical ensemble for the active state and transition state mimic in solution.

183 al structures of TDP1 with bound vanadate, a transition state mimic.

184 ructure of a DNAzyme, structures of ribozyme transition state mimics) in combination with functional

185 To test the transition state model, we combined site-directed mutage

186 Transition state modeling indicates that the key amide-i

187 Diastereomeric acylation transition state models are proposed to rationalize the

188 Transition-state models leading to both the homochiral a

189 a structural understanding of corresponding transition states, needed to rationalize the kinetics, r

190 ene in C(2 v) symmetry was predicted to be a transition state, not a minimum.

191 of the CHIKV genome and the nonhydrolyzable transition-state nucleotide analog ADP-AlF(4) Overall, t

192 In the captured transition state of ATP hydrolysis, SecA's two-helix fin

193 2's nucleotide hydrolase domain trapped in a transition state of ATP hydrolysis.

194 nsight into the structure of the high-energy transition state of Glt(Ph) that limits the rate of the

195 , which will expand our understanding of the transition state of methyl transfer.

196 ng C3/P-[1,2] interactions destabilizing the transition state of olefination.

197 ier between local minima via stabilizing the transition state of switching process if the applied vol

198 native hydrophobic contact formation in the transition state of the ancestral complex and more heter

199 penta-hydrated metal complex stabilizes the transition state of the ATP alpha phosphate and a second

200 e consists in the extra-stabilization of the transition state of the reaction of the cis/anti form du

201 cter, yet multiconfigurational nature in the transition state of the reaction.

202 or different degrees of C-H bond cleavage in transition states of dehydrochlorination reactions.

203 e mechanistic studies in the literature, the transition states of the activation/deactivation of the

204 DNNs by characterizing the local minima and transition states of the loss-function landscape (LFL) a

205 Here we map native contacts in the transition states of the low-affinity ancestral and high

206 nformational search of key intermediates and transition states on the potential energy surface and de

207 nalysis was performed for characterizing the transition states on the potential energy surfaces.

208 discrimination between the ground state and transition state or highly precise general base position

209 culations were accomplished for the critical transition states populating the energy profiles.

210 The ligand binding transition states predicted by these Markov state models

211 nfinements results from the stabilization of transition state provided by the confinement and intermo

212 crystal structures of the enzyme with bound transition-state pseudopeptide analogs at 1.68 angstrom

213 syn-addition mechanism through a four-center transition state, radical and polar anti-addition mechan

214 ermining six-membered Zimmerman-Traxler-type transition state, rather than an oxidative addition/redu

215 2.02 angstrom, is formally associated to the transition state region; then, the P-O bond formation vi

216 E-enol ethers proceed through chair and boat transition states, respectively.

217 zolidinone unit via a Zimmerman-Traxler-like transition state resulted in Reformatsky products with a

218 ctures for the apo as well as the ground and transition states reveal conformational adjustments in d

219 calculations of the selectivity determining transition state revealed the origin of stereochemical c

220 ess takes place irreversibly through a polar transition state (rho = -0.22) under the influence of el

221 Transition-state searching with beyond Li chemistries (N

222 tiated by the ketone catalyst and involves a transition state similar to that proposed for the Meerwe

223 These transition-state species need to be characterized struct

224 nant Lewis-structural picture, (ii) reactive transition-state species, where strong resonance mixing

225 arginine plays a key role by assisting with transition state stabilization and by reducing the pK(a)

226 ed S(N)2 pathway for the reaction with large transition state stabilization at relatively low OEEFs.

227 Transition state stabilization is essential for rate acc

228 ons while leaving the ribose flexible, and a transition state stabilization through H-bond and electr

229 philic attack, provides direct electrostatic transition state stabilization, and facilitates leaving

230 induce enantioselectivity through selective transition state stabilization.

231 h as orientation and proximity of substrate, transition-state stabilization, and active-site incorpor

232 ase and oxyanion stabilizer, thus perfecting transition-state stabilization.

233 e additives and comparing the diastereomeric transition states stemming from the two half-chair confo

234 ergy relationship analysis to infer that the transition state structurally resembles the inward-facin

235 n energy required to adopt the corresponding transition state structure but also in the stronger inte

236 The overall transition state structure was extended and largely dyna

237 amework for extracting information about the transition-state structure from the observed VPD.

238 ciation of reactants at active sites to form transition state structures (volume ~ 225 angstrom(3)).

239 he catalyst for phase-transfer, and computed transition state structures account for the enantioconve

240 Despite extensive studies on various transition state structures of enzymes, an intriguing pu

241 izing the key enantioselectivity-determining transition state structures.

242 cell identity and plasticity are required in transition states, such as epithelial-mesenchymal transi

243 versible DNA intercalation provides a robust transition state that is efficiently converted to an irr

244 of the Cope rearrangement via an associative transition state that is stabilized by enehydrazine char

245 roton donor with the superoxide adduct and a transition state that requires significant desolvation o

246 rimental results reveal a previously unknown transition state that we tentatively associate with the

247 show that they involve ambimodal [6+4]/[4+2] transition states that can lead to either type of cycloa

248 ycosidic bond cleavage that occurs via S(N)1 transition states that include nonproductive binding of

249 ortions of decarboxylation and deprotonation transition states that lead to formation of this vinyl c

250 At the transition state (the conformational ensemble from which

251 were calculated using canonical variational transition state theory (CVT) as well as with small curv

252 scovery was analyzed thermodynamically using transition state theory and numerical simulations valida

253 Transition state theory fails to capture the reaction ki

254 itionally, shear rheometry was combined with Transition State Theory to quantify the kinetics and the

255 effects are treated by canonical variational transition state theory with multidimensional small-curv

256 diction to the rules inferred from classical transition state theory.

257 Rate coefficients were calculated from the transition state theory.

258 sent a high-level theoretical multiconformer transition-state theory study of the atmospheric autoxid

259 vely charged oxocarbenium-like intermediates/transition states through cation/pai interactions.

260 n-Beta stabilizes the transfer hydrogenation transition state to a greater extent than the liquid-lik

261 n proceeds via formation of a seven-membered transition state to afford di-, tetra-, and pentapeptide

262 c fields from the nanocage also supports the transition state to complete the reductive elimination r

263 tering curves gave the first evidence that a transition state to worm-like topologies is actually exp

264 ng one of the four stereochemically distinct transition states to be the lowest energy one for a give

265 CHIME does not incorporate more transition states to model infection severity, social ne

266 computational analysis of Cu-ATRP activation transition states to reveal factors that affect the rate

267 The sensitivity of polar transition states to specific arrangements of charge in

268 gh activation barrier of the C(2v)-symmetric transition state (TS) (E(a) = 17 kcal/mol).

269 that a ligand-containing Pd-Ag heterodimeric transition state (TS) favors the desired remote meta-sel

270 The transition state (TS) for the regiocontrolling migratory

271 Human PNMT (hPNMT) proceeds through an S(N)2 transition state (TS) in which the transfer of the methy

272 P under tension, revealing a highly extended transition state (TS) located almost halfway between the

273 starting with arrangements sampled from the transition state (TS) of the dimer dissociation reveal t

274 what extent they specifically stabilize the transition state (TS) relative to a ground state (GS).

275 ai, and C-F...pai, in the enantiocontrolling transition state (TS) render the migration of the Pd-ary

276 yramidalized amines proceed through a planar transition state (TS).

277 y relationships (LFER) and the nature of the transition states (TS) involved.

278 ability of n->pai* interactions to stabilize transition states (TSs) of bond rotation.

279 s whether an enzyme can accommodate multiple transition states (TSs) to catalyze a chemical reaction.

280 The method requires two transition states, two product geometries, and no additi

281 ubstantially unchanged amide carbonyl in the transition state; two concurrent bond-forming events; an

282 e-substrate complex and persists through the transition state until release of the hydrolysis product

283 lectivity-determining C-C oxidative addition transition state via favorable ligand-substrate dispersi

284 ge that stabilize cationic intermediates and transition states via H-bonding to decrease barriers.

285 tribution (KED) at the reactive mode (RM) of transition states, we show that reactions following the

286 rgies, and entropies of adsorbed species and transition states were expressed as a function of surfac

287 ecrease in activation energy due to an early transition state where the macrocycle partially hydrogen

288 er, and these minima are linked by low-lying transition states where the electron pair is delocalized

289 2] cycloadditions through a single ambimodal transition state, which is consistent with previous prop

290 ermolecular interaction of alkanols with the transition state, which is impacted by both the size of

291 are mechanism-specific based on the proposed transition states, which allows for analysis into the no

292 istribution between the ground state and the transition state will show how much charge transfer occu

293 talysts is their specificity for binding the transition state with a much higher affinity than substr

294 ed in the ground state, proceeding through a transition state with Craig-Mobius-like sigma-aromaticit

295 ism of oxidative addition proceeds through a transition state with moderate charge transfer character

296 rom increasing the probability of reaching a transition state with one base pair formed.

297 curs with stereoinversion at boron through a transition state with open-shell diradical character.

298 g intraporous interactions of the C(beta) -H transition state with surrounding alcohol molecules.

299 However, the assumed transition states with Ni(II) formed after P-ligand upta

300 te diester hydrolysis proceeds through loose transition states, with minimal bond formation to the nu