ライフサイエンスコーパス: solvent molecule

1 ultaneously by a probe sphere representing a solvent molecule.

2 on transfer between His64 and the zinc-bound solvent molecule.

3 idth is comparable with the size of a single solvent molecule.

4 a single side chain oxygen of Glu 60, and a solvent molecule.

5 e unsolvated nonacarbonyl to coordinate to a solvent molecule.

6 on, and the two Mn(II) ions are bridged by a solvent molecule.

7 d Tyr(34) and extends to the manganese-bound solvent molecule.

8 te binding region at 4.2 A from the bridging solvent molecule.

9 etween the histidine and a metal-coordinated solvent molecule.

10 s could not collect any evidence for a bound solvent molecule.

11 ogen and boron atoms, partially ionizing the solvent molecule.

12 six-membered transition state mediated by a solvent molecule.

13 hedron) that can be occupied by a variety of solvent molecules.

14 ir enzyme, MutY, entails the organization of solvent molecules.

15 the intended organic linkers, but also with solvent molecules.

16 tion and are strongly solvated by a shell of solvent molecules.

17 l basis of interactions between proteins and solvent molecules.

18 result were potentially shielded from water solvent molecules.

19 and in the presence of explicit, individual solvent molecules.

20 dispersion interactions involving ligand or solvent molecules.

21 cavity containing a mixture of anions and/or solvent molecules.

22 ality of the bridging ligand and the size of solvent molecules.

23 utions, Deltax(u) depends on the size of the solvent molecules.

24 ad of explicitly representing the individual solvent molecules.

25 anocavity better than larger/cyclic nonpolar solvent molecules.

26 ide specific sites for binding small organic solvent molecules.

27 MP) solutes form weak complexes with toluene solvent molecules.

28 ir: the intramolecular cavity is filled with solvent molecules.

29 zable continuum medium (PCM) and as explicit solvent molecules.

30 rolyte interface due to the self-assembly of solvent molecules.

31 sulating ordered extra-framework cations and solvent molecules.

32 eaction that may proceed via hydrogen-bonded solvent molecules.

33 ositive, indicating a process that liberates solvent molecules.

34 emaining space is occupied by coencapsulated solvent molecules.

35 ntropically favored by the liberation of the solvent molecules.

36 ces the results of simulations with explicit solvent molecules.

37 ls are partially filled by highly disordered solvent molecules.

38 ing tert-butyl groups from interactions with solvent molecules.

39 om the enhanced long-range interactions with solvent molecules.

40 chains derived from adjacent subunits and to solvent molecules.

41 er by specific interactions with first shell solvent molecules.

42 gh intermolecular hydrogen bonding with DMSO solvent molecules.

43 ween the highly charged solute and the polar solvent molecules.

44 ions in the crystal and channels filled with solvent molecules.

45 extensive hydrogen bond network mediated by solvent molecules.

46 ding interactions with this constellation of solvent molecules.

47 ination site is either vacant or occupied by solvent molecules.

48 d in the asymmetric unit plus a total of 327 solvent molecules.

49 -bonded assembly between the peptide and the solvent molecules.

50 e of the surrounding protein side-chains and solvent molecules.

51 Asp32L Asp76L, Tyr119L and Thr122L, and two solvent molecules.

52 ctions are mediated by two layers of ordered solvent molecules.

53 an R factor of 19.1 for 204 DNA atoms and 43 solvent molecules.

54 odel contains 332 atoms of the duplex and 67 solvent molecules.

55 nced by Na(+) and stabilized by coordinating solvent molecules.

56 ve binding sites through labile coordination solvent molecules.

57 dual topochemical replacement of coordinated solvent molecules.

58 rystals that results in release of entrapped solvent molecules.

59 eate multiple binding sites for guest and/or solvent molecules.

60 cids/nucleotides, small molecule ligands and solvent molecules.

61 as secondary coordination of counterions or solvent molecules.

62 ety and the leaving group being separated by solvent molecules.

63 could be explained by its interactions with solvent molecules.

64 well as its interactions with detergent and solvent molecules.

65 e of the axial CH3CN or 5CNU ligand with H2O solvent molecules.

66 were not believed to interact strongly with solvent molecules.

67 d L2, thanks to the presence of coordinating solvent molecules.

68 variants of 1S that contain PP and different solvent molecules, 1S.PPex and 1S.PPex', respectively.

69 rt, strong hydrogen bond with the zinc-bound solvent molecule, a conclusion based on the observed oxy

70 This revealed solvent molecules acting as surrogate ligand atoms, such

71 ternary complex involving coordination of a solvent molecule, an observation that was further suppor

72 rms a hydrogen bond with the manganese-bound solvent molecule and is investigated by replacement usin

73 he transfer of a proton between the Zn-bound solvent molecule and residue His64.

74 e transfer of protons between the zinc-bound solvent molecule and solution.

75 s64) shuttles protons between the zinc-bound solvent molecule and the bulk solution.

76 ly affected by the nature of the coordinated solvent molecule and thus lend support to the experiment

77 In the absence of solvent molecules and additives, these molecules underwe

78 mall-molecule coordination, visualization of solvent molecules and alternative conformations for mult

79 )); both are weakly affected by the explicit solvent molecules and by a bulk solvent represented by a

80 The film was effective in blocking solvent molecules and counterions from crossing over for

81 H NMR to probe the phase transitions of both solvent molecules and different hydrated phospholipids,

82 the sheets is the steric repulsions between solvent molecules and graphene before the desorption of

83 s in strong local electric fields polarizing solvent molecules and large ions.

84 vely weak van der Waals interactions between solvent molecules and PgC5 leads to the formation of rob

85 ese differences illustrate the key role that solvent molecules and protein residues in the second coo

86 attributed to interactions between hydrating solvent molecules and protein side chains.

87 s ( approximately 70 ns total) with explicit solvent molecules and salt ions are carried out to probe

88 ants, such as N229I, favor an arrangement of solvent molecules and side-chains around the ligands sim

89 s that could affect the mobility of confined solvent molecules and solute species.

90 These ordered solvent molecules and the conformation and interactions

91 o the [Fe(6)] core, namely trans ligation of solvent molecules and variation in Mossbauer spectra, sp

92 ic solvents with a specified number of donor solvent molecules and with acidities leveled to those of

93 dinated by two histidines, a cysteine, and a solvent molecule, and is reminiscent of active sites fou

94 A CXXC disulfide bond, four buried solvent molecules, and a carboxyamide ladder were all lo

95 n bonds to the endonuclease, many via buried solvent molecules, and hydrophobic interactions at the c

96 onment as determined by the precise packing, solvent molecules, and overall crystal symmetry (space g

97 ng amount of the hydrophobic residues to the solvent molecules, and the uncoiled regions adapt a conv

98 ble for the encapsulation of the cation or a solvent molecule are also produced, leading to partial r

99 ted 6 + 6 amine four chloride anions and two solvent molecules are buried inside a container-shaped m

100 Two additional solvent molecules are coordinated to Mn1.

101 netration of class Ia, while the cations and solvent molecules are found disordered within interconne

102 Starting at n = 6, additional solvent molecules are found to form a second hydration l

103 indicate that several layers of acetonitrile solvent molecules are immobilized at the interface with

104 Hence, solvent molecules are not involved in the coupling pathw

105 where interactions with enzyme residues and solvent molecules are possible.

106 gen bonds that are in rapid interchange with solvent molecules are predicted.

107 r L29F and V68L Mb no discrete positions for solvent molecules are seen in the electron density maps

108 changes in hydrogen bonding with first shell solvent molecules are small; the rate enhancement arises

109 eactions involving protein ions and residual solvent molecules are the major extrinsic factors causin

110 Specifically, the chloroform solvent molecules are very ordered around the polymer ch

111 e the vibrational Stark shifts of the nearby solvent molecules--arising from the change in the electr

112 atures associated with the reorganization of solvent molecules around a solute are obtained using mul

113 ng-standing hypotheses regarding the role of solvent molecule as a base catalyst.

114 ton shuttle residue His64 and the zinc-bound solvent molecule as observed in crystal structures at 1.

115 se packings that afford voids to accommodate solvent molecules as a result of the shape anisotropy of

116 ransition states in the presence of explicit solvent molecules as well as a continuum dielectric fiel

117 Folding was favored by larger-sized polar solvent molecules, as fewer such molecules could occupy

118 oscopy and molecular dynamics simulation one solvent molecule at a time for up to 20 waters.

119 simulations show how the organization of the solvent molecules at the interface is controlled by the

120 esult of distinct structural roles played by solvent molecules at the transition state of each foldin

121 e PCy3 ligands (or a weak interaction with a solvent molecule) at the W center takes place in the tra

122 ically induced unfolding of the protein, the solvent molecules become more ordered and increase their

123 the interaction of the carbene with a protic solvent molecule being part of a hydrogen-bonded network

124 on of graphene is the last layer of confined solvent molecules between the graphene sheets, which res

125 ve site, but neither its C3-OH group nor the solvent molecule binds to the iron.

126 The calculated distributions of mobile solvent molecules, both water and counterions, are displ

127 Specifically, the exchange of solvent molecules bound to unsaturated Cr(CO)5 in methan

128 urface, and (2) an unusually large number of solvent molecules buried in hydrophilic cavities between

129 xcitation of harmonics of vibration modes of solvent molecules by femtosecond laser pulses to produce

130 that H-bonding between glutamine 69 and this solvent molecule can strongly influence the redox activi

131 Upon heating, these solvent molecules can be removed without breakdown of th

132 The solvent molecules can be treated effectively as a separa

133 ed in extended conformations, and even small solvent molecules can share the container's space.

134 a layer of [Fe(sal2-trien)](+) complexes and solvent molecules (CHCl3, CHBr3, or CH2Br2) intercalated

135 40% trifluoroethanol showed that the organic solvent molecules clustered in the active site, were fou

136 sisting of 31 protein subunits together with solvent molecules containing approximately 3 million ato

137 e resonance (ENDOR) spectroscopy to identify solvent molecules coordinated to the active mixed-valenc

138 Upon halide loss, a THF solvent molecule coordinates to the axial site of the Zr

139 hat a hydrogen-bonded chain of three or more solvent molecules could occupy the cavity at a given tim

140 ase, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites

141 r but also the chemical nature of the protic solvent molecule determine which reaction path is pursue

142 ers and their preferential interactions with solvent molecules determine the cooperativity of phase t

143 The bound solvent molecule determines the anion-binding affinity,

144 cule coordinates and a tetrahydrofuran (THF) solvent molecule dissociates.

145 rile and release of a "loosely" encapsulated solvent molecule during 10a/b interconversion.

146 ion of 2 involves a double C-H activation of solvent molecules (en or DMSO) with the elimination of H

147 Displacement or dissociation of these solvent molecules enlarges the diameter of the active si

148 ge carriers bind to the protein as the final solvent molecules evaporate.

149 om crystallography and loss of initial guest solvent molecules, evidence of functional microporous be

150 In all structures, two structural solvent molecules exist within the A-site ligand binding

151 xygen produced is quenched by the protonated solvent molecules faster than singlet oxygen reacts with

152 In the case of E162D MnSOD, an intervening solvent molecule fills the void created by the mutation

153 -transfer complex between a carotenoid and a solvent molecule for the origin of the long-lived specie

154 hich results from the strong affinity of the solvent molecules for graphene.

155 reveal that on addition of alkali metal the solvent molecules form voids of approximate radius 2.5-3

156 phosphonate intermediate can also coordinate solvent molecules forming P-B-ACN or P-B-THF complexes t

157 aqueous solution by displacement of a bound solvent molecule from the lanthanide ion.

158 The exclusion of solvent molecules from the active site is essential for

159 ment that could efficiently enrich the polar solvent molecules from the bulk solvent mixture.

160 en as a result of desolvation and release of solvent molecules from the host cavity.

161 urface has domains commensurate in size with solvent molecules, gamma(SL) is determined not only by i

162 ving nucleophilic attack of the anion of the solvent molecule (generated by the catalyst) at the Si-O

163 at in most cases including only one explicit solvent molecule gives satisfactory results for pK(a) es

164 ses the solvent to undergo organization; the solvent molecules gradually align with the applied field

165 finding strongly supports the notion that a solvent molecule has moved into the heme pocket where it

166 Such fast motions of solvent molecules have been referred to as the "lubrican

167 degrees C, at which point most of the guest solvent molecules have been removed, as evidenced by sin

168 Solvent molecules have poor access to C6 in the S112A.3-

169 formation of complexes between reactants and solvent molecules; (ii) modifications to transition stat

170 uding a conserved network of hydrogen-bonded solvent molecules important for dioxygen activation.

171 erobic 3,4-PCD.PCA complex but coordinates a solvent molecule in the 3,4-PCD.INO and 3,4-PCD.NNO comp

172 he potential specific base character of this solvent molecule in the active-site mechanism of the enz

173 hyrins (the latter does not contain a buried solvent molecule in the anion-receptor complex), compare

174 s a general base to deprotonate an attacking solvent molecule in the case of 2 or the attacking 2-hyd

175 They also suggest that a solvent molecule in the distal pocket substitutes for th

176 rent methods, because of the large number of solvent molecules in a system and the indistinguishabili

177 the power of interactions between solute and solvent molecules in aqueous solutions.

178 The role of solvent molecules in catalytic processes is little under

179 ach the solute molecule, together with a few solvent molecules in close proximity, is treated explici

180 rm's crystal packing reveals the presence of solvent molecules in lattice voids, Pt...Pt separations

181 ability to replace explicit consideration of solvent molecules in macromolecular simulations.

182 allenges to existing theories on the role of solvent molecules in structural biology, and should offe

183 orientation and hydrogen bonding pattern of solvent molecules in the active site cavity, (3) the sid

184 The presence of two solvent molecules in the active site may have implicatio

185 However, the locations of bound solvent molecules in the active site of the acyl- and fr

186 As a consequence of the embedding of solvent molecules in the coiled double-string rope archi

187 vation by the free energy of clustering with solvent molecules in the gas phase.

188 wing us for the first time to locate ordered solvent molecules in the inhibitor complex.

189 ows access to orbital energies for solute or solvent molecules in the liquid phase.

190 t of theoretical calculations of the role of solvent molecules in the reduction TS of an S N2 reactio

191 e-molecule magnet properties of interstitial solvent molecules in the samples.

192 t substitution that captures the presence of solvent molecules in the transition state structure.

193 n conditions and the electron density due to solvent molecules in the X-ray structure.

194 CN are dominated by the fluctuations of the solvent molecules, in contrast to the observations on th

195 elated to guest-induced fit processes of the solvent molecules included in the channels.

196 The presence of solvent molecules inside bulk-heterojunction (BHJ) thin

197 ity where positively charged side chains and solvent molecules interact with the phosphate moiety and

198 insight into the intricate interplay between solvent-molecule interactions that are responsible for d

199 h different molecular structures reveal that solvent molecules intercalate or form clathrates within

200 Because ADA incorporates a single solvent molecule into the product inosine, this reaction

201 Structural studies revealed that a solvent molecule is hydrogen-bonded to the His63 second

202 titive solvent is enhanced when a ubiquitous solvent molecule is incorporated into the binding motif.

203 98 shifts away from the copper ion, and the solvent molecule is not observed.

204 ngled net of fibers capable of encapsulating solvent molecules is formed.

205 drogen bond exchange between the protein and solvent molecules is found to be important in the transi

206 the helical assembly, molecular pockets, and solvent molecules is further unraveled by explicit solve

207 rrelated motion of ions, injected holes, and solvent molecules is proposed to interpret the experimen

208 ln154, an H-bond donor to the Mn-coordinated solvent molecule, is slightly further away from Mn in ye

209 Also, without including a protonated solvent molecule, it has activation energies that corres

210 is below the threshold for bond breaking of solvent molecules, leads to significant ordering of bulk

211 One solvent molecule (likely a mu-hydroxide) bridges the tri

212 he space available inside is a cage of fixed solvent molecules, many of which are aromatic.

213 coordinated by a glutamate carboxyl and five solvent molecules may account for the stimulatory proper

214 Thus, coordinated solvent molecules may have widespread significance as "a

215 Many buried solvent molecules mediate subunit contacts at the interf

216 binding energy between an ion and a neutral solvent molecule (modifier).

217 The collective orientation of the solvent molecules modifies the electrostatic environment

218 d by His 16, His 18, Lys 102, Asp 250, and a solvent molecule (most likely a hydroxide ion) in a trig

219 carboxylated lysine residue (Lys 162) and a solvent molecule, most likely a hydroxide ion.

220 m-metal anode, the solvation behavior of the solvent molecules must be understood because the electro

221 intermediate-rate translational diffusion of solvent molecules near the glass transition.

222 in the ordered protein structures or ordered solvent molecules near the protein surface, but the pres

223 3 due to differences in the orientation of a solvent molecule of crystallization.

224 itions during crystallization through use of solvent molecules of various sizes.

225 compound results from the axial attack of a solvent molecule on the carbocation intermediate.

226 n of sodium carbonate, mesitylenic acid, and solvent molecules on sodium ion all are critical in iden

227 ctivity, and the effects of small numbers of solvent molecules on the reaction and compares the behav

228 (3)-iodane and a nucleophile, which can be a solvent molecule or a reactant.

229 11) substrate or the position of neighboring solvent molecules or counterion species.

230 oring residues via the interactions with the solvent molecules or other metal ions, such as SrII.

231 3 calculations which do not include explicit solvent molecules, or which include water as a model for

232 d [Mn(III)Mn(III)] cluster is bridged by two solvent molecules (oxo and hydroxo, respectively) togeth

233 irus particle was delineated and required 95 solvent molecules per protein subunit.

234 of one molecule of 2 and approximately eight solvent molecules per unit cell.

235 s, which reveal the role of pre-intercalated solvent molecules play in intralayer interactions, inter

236 Solvent molecules play key roles in the conformational d

237 to demonstrate the important role one buried solvent molecule plays in the selectivity and stoichiome

238 t of alpha+M indicates the displacement of a solvent molecule, possibly a chloride ion, from arginine

239 was also favored by smaller/acyclic nonpolar solvent molecules, probably because they could avoid con

240 by proton transfer with the self-protonated solvent molecules produced through photon irradiation.

241 on transfer from CsPbX3 NCs to dihalomethane solvent molecules producing halide ions via reductive di

242 ge compensating cations; while in solutions, solvent molecules protect them.

243 and bistetradecyl derivatives, containing no solvent molecule, provided the first examples of direct

244 scribed herein, demonstrates that one buried solvent molecule provides stability to the receptor-anio

245 species with alkanes in solution without the solvent molecules rapidly displacing the bound alkane li

246 n decay, but in the n = 5 and 6 clusters the solvent molecules rearranged to stabilize and localize t

247 cages were crushed and became amorphous, the solvent molecules remained intact, playing a crucial rol

248 As a result, the solvent molecules reorganize around the protein's small

249 ometry optimization of the ion pairs without solvent molecules resulted in re-formation of the covale

250 nium centers are octahedrally coordinated by solvent molecules revealing the dissociation of both ind

251 h is the area transcribed by the radius of a solvent molecule rolled over the surface of the cluster.

252 ads to the conclusion that tunneling between solvent molecules separated by approximately 2 angstroms

253 cavities in the protein that contain ordered solvent molecules serve as internal controls.

254 whole molecule disorder and highly flexible solvent molecules sitting in macrocyclic and intermolecu

255 For the first few solvent molecules, solvation of the complex preferential

256 te the effects of small admixtures of protic solvent molecules, such as water and alcohols, on the ul

257 mber of backbone H bonds that are exposed to solvent molecules, suggesting that these regions have a

258 to depend on the nature of the incorporated solvent molecules, suggesting use of this or related mat

259 ant for the reaction, but the removal of the solvent molecules surrounding the Au(III) metal complex

260 Since a shell of solvent molecules surrounds each nascent carbene, the in

261 reasons such side-chains, as well as surface solvent molecules, tend to be somewhat disordered at roo

262 mechanism of this enzyme features a bridging solvent molecule that is proposed to initiate nucleophil

263 e Overhauser dynamic nuclear polarization of solvent molecules that approach nitroxide radical-based

264 fects derive from slow exchanging protons or solvent molecules that in the crystal produce only small

265 butions from specific residues, ligands, and solvent molecules that make up the microenvironments aro

266 tion by PEG of the network of hydrogen-bound solvent molecules that surround the protein.

267 en the iron bound aspartate and the bridging solvent molecule, the DFT calculations of structures con

268 The interactions between the solvent molecule, the heme, and the heme cavity slightly

269 Upon removal of DMF and H2O solvent molecules, the compound undergoes a slight struc

270 In the state with bound solvent molecules, the phycocyanobilin chromophore exhib

271 carboxylic acid surface is solvated by polar solvent molecules, the shear term is negligible and the

272 The solvent molecules themselves show reduced molecular mobi

273 between singlet diphenylcarbene and a protic solvent molecule, thus competing with intersystem crossi

274 onded network connecting the manganese-bound solvent molecule to other residues in the active site.

275 riplet ground state or combines with a CO or solvent molecule to regenerate a penta-coordinated Fe sp

276 ed by DFT calculated energies of binding one solvent molecule to the carboxyl group of SA.

277 ion geometry due to the addition of a second solvent molecule to the metal coordination polyhedron.

278 on is interpreted in terms of the ability of solvent molecules to form competitive intermolecular hyd

279 Due to the weak association of good solvent molecules to monomers, the solvent-dependent agg

280 in a system and the indistinguishability of solvent molecules upon their exchange.

281 e solvent network, the unique positioning of solvent molecule W2, and the significance of the dual co

282 te crevasse by four endogenous ligands and a solvent molecule (Wat827).

283 namics free energy simulations with explicit solvent molecules were carried out.

284 se with the lowest energy comprised of three solvent molecules were directly bound to the central cat

285 le to characterize the molecular dynamics of solvent molecules when present inside intact SC and to s

286 to putative translocation of an outer-sphere solvent molecule, which could destabilize the inhibited

287 he onset of rotational hindering from nearby solvent molecules, which arises as the average rotationa

288 The fact that manipulation of guest solvent molecules, which in effect serve as cofactors, c

289 orchestrate the organization of surrounding solvent molecules, which in turn dictates the helical or

290 hifting to the interactions between COFs and solvent molecules, which may weaken the attraction stren

291 smutase's active site Fe is coordinated by a solvent molecule, whose protonation state is coupled to

292 Specific coordination of two or three ether solvent molecules with lithium was found to be satisfact

293 ial properties, and chemical reaction of the solvent molecules with phenolic compounds were considere

294 ts arising from the interactions of spins of solvent molecules with spins of a solute should reveal t

295 solvation, direct interaction of additional solvent molecules with the Au atom diminishes reduction.

296 ic barriers dominated by the interactions of solvent molecules with the surface exist in a much wider

297 li metal is raised by binding of Lewis-basic solvent molecules, with concomitant changes in structure

298 dent on the size and shape of both guest and solvent molecules, with larger or nonplanar molecules wi

299 self does not define a consistent pattern of solvent molecules, with the exception of the mismatched

300 el depth, simply put the physical distance a solvent molecule would have to travel from a surface poi