ライフサイエンスコーパス: water molecule

1 ctions (e.g., the replacement of a conserved water molecule).

2 ral structure with D145, P146, H148, and one water molecule.

3 a non-nitrogenous ligand, which is likely a water molecule.

4 from the central hydronium to a neighboring water molecule.

5 CGS21680, either directly or via an ordered water molecule.

6 both by loss of an electron and by loss of a water molecule.

7 luster, as the "slowly exchanging" substrate water molecule.

8 hrough the hydroxyl group of the sugar and a water molecule.

9 hydrogen bond to the ion and one to another water molecule.

10 dianion through a tetrahedrally coordinated water molecule.

11 nuclear Cu sites, occasionally with an extra water molecule.

12 rporating a flexible description of explicit water molecules.

13 activity correlates with a loss of conserved water molecules.

14 hen it would have contained more than 10(24) water molecules.

15 translocate along chains of hydrogen-bonded water molecules.

16 interactions with the protein or surrounding water molecules.

17 not typically suffer from interference from water molecules.

18 geared and antigeared rotations of a pair of water molecules.

19 La(3+)(H2O)n nanodrops containing up to 550 water molecules.

20 amond (111) surfaces interacting with single water molecules.

21 rough the inter- and intramolecular bonds of water molecules.

22 n ligand contacts and the role of individual water molecules.

23 the most highly conserved set containing 145 water molecules.

24 om lone pair electrons on the oxygen atom of water molecules.

25 the competition of the OH sugar groups with water molecules.

26 good LG is mainly stabilized by active site water molecules.

27 on does originate to a large extent from the water molecules.

28 model of translating, rotating and immobile water molecules.

29 second-shell interactions involving bridging water molecules.

30 coplasmic reticulum lumen through a chain of water molecules.

31 less effectively, stabilized by intrazeolite water molecules.

32 ahedral geometry of hydrogen bonding between water molecules.

33 the [4Fe-4S](2+) is clearly linked to three water molecules.

34 iated with conserved residues and structural water molecules.

35 f water molecules interacting with the other water molecules.

36 drophobic contacts and a network of bridging water molecules.

37 to a chain of eight strongly hydrogen-bonded water molecules.

38 gen-bonding interaction with the first-shell water molecules.

39 complex is bound by one to four interfacial water molecules.

40 ilitated electron-hole reduction of adsorbed water molecules.

41 oscopy, highlighting the role of intervening water molecules.

42 n sites that, at neutral pH, are filled with water molecules.

43 ocket is virtually vacated, thus free of any water molecules.

44 ich one phosphate replaces both inner-sphere water molecules.

45 sions approaching the size of small ions and water molecules.

46 rotameric conformations and identify ordered water molecules.

47 o positions of free acid groups and included water molecules.

48 hydrogen-bonded dimethylammonium cations and water molecules.

49 operties encoded within the structure of the water molecule?

50 arged droplet consists of approximately 2400 water molecules, 22 hydronium ions, and 10 chloride and

51 reased fraction of translationally diffusing water molecules, a higher diffusion coefficient, and inc

52 MR is an excellent technique for quantifying water molecules according to their interactions in the f

53 We describe a highly coordinated network of water molecules acting in base selection upstream of the

54 Surprisingly, we find that an additional water molecule acts to promote all the elementary steps

55 ween the polymer chains, while above 10% MC, water molecules aggregate together and create nano-dropl

56 Water molecules along the path of the energetic proton u

57 The more potent one recruits a water molecule and involves Glu192 in binding, thus succ

58 osphodiester hydrolysis by a metal-activated water molecule and protonation of the leaving group by a

59 consistent with the experimental data using water molecules and amino acid side chains in the distal

60 al diameter can be tuned through filling the water molecules and applying the electric field.

61 ifferent intermolecular interactions between water molecules and between water and BPL, which include

62 we identified densities in the map for ~800 water molecules and for magnesium and sodium ions.

63 attributed to a low barrier for the entry of water molecules and large slip lengths inside graphene c

64 inetics, a catalytic mechanism involving two water molecules and residues histidine-42, arginine-38,

65 penetrating spiral chains of hydrogen-bonded water molecules and rotationally disordered H2 molecules

66 in promoting the dissociative adsorption of water molecules and subsequent oxidative removal of carb

67 tion originates from the interaction between water molecules and the ionic substituents and shows a c

68 ns result from the coupling between confined water molecules and the longitudinal phonon modes of the

69 e in the coma may thus be linked directly to water molecules and their interaction with the solar win

70 experiments indicate the involvement of two water molecules and three protons, which undergo a relay

71 ly the dynamics of both confined protons and water molecules and to further reveal that the proton tr

72 ss proton is shared by a cluster of internal water molecules and/or ionic E194/E204 carboxylic groups

73 one helps to lower the pKa of the attacking water molecule, and the other helps to stabilize the tra

74 ) rotates to stabilize bound Form(+) through water molecules, and 3) the rotamer transition is mediat

75 ereby, the interactions between proteins and water molecules, and distribution between myofibrillar a

76 tructures are built from hexagonal motifs of water molecules, and indeed, for water on metal surfaces

77 ate of two highly conserved acidic residues, water molecules, and the 3'-hydroxyl group of the primer

78 with a maximum of four dissociatively bound water molecules, and they exhibit structural fluxionalit

79 Most of the water molecules are bound to OH groups even at the highe

80 Readily exchangeable water molecules are commonly found in the active sites o

81 rotein structural analysis demonstrates that water molecules are commonly found in the internal cavit

82 he results indicate that between one and two water molecules are coordinated to the Eu(II) core upon

83 Whereas the interactions between water molecules are dominated by strongly directional hy

84 The hallmarks for characterizing water molecules are examined, and computational tools fo

85 Barium, sodium, and hydroxide ions and water molecules are found in the channels and provide ch

86 Like simpler liquids, water molecules are nearly spherical and interact with e

87 g the species that alter the NCs properties, water molecules are of tremendous importance.

88 olutions further reveal that hydrogen-bonded water molecules are oriented preferentially toward the b

89 s nanometer-sized droplets where hundreds of water molecules are required for crystalline structure t

90 These water molecules are shown to be essential for the format

91 For example, water molecules are shown to disrupt the hydrogen-bonded

92 dium pentoxide nanofibres, intercalated with water molecules, are complemented by 2D graphene oxide (

93 g water content, reflecting the lack of free water molecules around kuromanin that can accommodate th

94 g water content, reflecting the lack of free water molecules around kuromanin, which may accommodate

95 We adopt a set of terminology that describes water molecules as being "hot" and "cold", which we have

96 within the selectivity filter of KdpA and a water molecule at a canonical cation site in the transme

97 e interaction of water with Mn4 O4 (+) , one water molecule at a time.

98 a strongly accepting hydrogen bond with one water molecule at the nitrogen lone pair but only weakly

99 Probing the polarization of water molecules at charged interfaces by second harmonic

100 ndings are relevant to the study of bridging water molecules at protein-protein interfaces as well as

101 ic, because an explicit inclusion of several water molecules at the density-functional theory level i

102 Moreover, water molecules at the interface between some key hydrop

103 between the surfactant and water and between water molecules at the interface, revealed using static

104 ition, carried out on water, the behavior of water molecules at the oil-water interface depended on t

105 NP analysis, we isolate the contributions of water molecules at these sites that undergo free transla

106 Following annealing at 348 K, water molecules became highly ordered; the 2D IR spectru

107 valent ion can pattern the H-bond network of water molecules beyond the third solvation shell, or to

108 ed by water chains including native internal water molecules, but most amides access solvent by more

109 carbene is the reaction of the triplet with water molecules by annealing water-doped matrices at 25

110 tant ternary complexes reveal that polarized water molecules can mimic and partially compensate for t

111 ategically designed and synthesized to probe water molecule catalyzed excited-state proton transfer i

112 Each pore holds a string of water molecules centred at kinked helices in two inverte

113 s surrounded by a hydrogen-bonded network of water molecules, chloride ions, and amino acid residues.

114 aspartate and two histidine residues; three water molecules complete octahedral coordination of the

115 which is the distance from the Sun at which water molecules condense.

116 tely retarded with respect to the bulk, some water molecules confined in the narrow minor groove exhi

117 (OH)4 (C8 H4 O4 )6 , have been identified as water molecules coordinated directly to the zirconium ce

118 tity of the catalytic general acid: either a water molecule coordinating a Mg(2+) ion bound at the Wa

119 typically be greater than 7.0 cal/mol/K per water molecule, corresponding to a contribution of appro

120 nto the pocket to capture putatively present water molecules could not collect any evidence for a bou

121 rch granules to a more open structure, where water molecules could penetrate easier within the microp

122 tions and molecular excitations of hydrating water molecules cover a broad range in space and time, f

123 PSII shows the presence of a hydrogen-bonded water molecule directly linked to O4.

124 between a so-called Stern layer of ions and water molecules directly adsorbed on to the solid's surf

125 are locally distorted conformations with two water molecules directly coordinated to the N-H group.

126 ar region of AOT and surrounding interfacial water molecules display nearly identical behavior at bot

127 intermediates through hydrogen bonding with water molecules during hydride transfer from the Co cent

128 dict the dissociative adsorption of a single water molecule (E ads = 1.64 eV), forming an (OH)ads gro

129 es for Fe(CN)(6)(3-)(H(2)O)(8) indicate that water molecules either form two hydrogen bonds to the tr

130 r understand the hydrolysis of PLA driven by water molecules either in liquid or in vapour state.

131 e H2O@C60 provides freely rotating, isolated water molecules even at cryogenic temperatures.

132 ts in a frequency shift of 56 ppm in a bound water molecule exchange peak between pH 5 and 8.

133 The ligated water molecules exist in the solvent free environment ei

134 Metal-bound water molecules facilitate the PCET necessary for outer-

135 an AT pair exceeds that of melting ice, the water molecule fixed by this pair must affect those of i

136 mical mechanism in which Lys-232 activates a water molecule for catalysis.

137 f substrates by activation of a nucleophilic water molecule for direct attack at the phosphorus cente

138 mechanism, in which two zinc ions activate a water molecule for nucleophilic attack of the phosphodie

139 However, when water molecules form highly coupled hydrogen-bonding net

140 ound first layer is composed of a mixture of water molecules forming hexagonal structures, both in re

141 studies indicated that the displacement of a water molecule from the amine-binding region is most lik

142 sampling methods to systematically displace water molecules from the hydration shells of nanostructu

143 halation was complete by rapid desorption of water molecules from the sensor surface.

144 atrix interior, which promotes desorption of water molecules from the surfaces of coal micropores and

145 omplex, sequentially activates two substrate water molecules generating molecular O2.

146 In our simulations, the ions and the water molecules have been explicitly represented and the

147 ponding to "surface" and "strongly-retained" water molecules have been identified to discriminate bet

148 al surfaces, individual hexamers of just six water molecules have been observed.

149 pectrum of the n = 60 cluster shows stronger water molecule hydrogen-bonding than that of the n = 61

150 of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups.

151 nabled us to determine how transiently bound water molecules impact the rate and mechanism of SOD cat

152 revealing the important assisting role of a water molecule in its own dissociation process on a meta

153 The distal Arg and a water molecule in the "wet" active site of HRP have a su

154 u-216 with protonated nitrogen H-bonded to a water molecule in the access channel.

155 phenolic OH function to replace a structural water molecule in the ATP binding site.

156 the hydrogen-bonding assistance of the inner water molecule in the carbanion stabilization of endoful

157 but rather caused by the participation of a water molecule in the rate determining transition state,

158 pic and entropic contributions of individual water molecules in 19 protein cavities across five diffe

159 ating mechanism and the influx and efflux of water molecules in CrChR2, we have integrated light-indu

160 s summary features guidelines for exploiting water molecules in drug discovery.

161 nclude allosteric modulation and the role of water molecules in ligand binding and optimization.

162 magnitude faster than the self-diffusion of water molecules in liquid water.

163 However, the results suggest that water molecules in protein cavities containing charged r

164 Over the past decade, the crucial roles of water molecules in protein structure, function, and dyna

165 sis of the resulting structures reveals that water molecules in the bulk and at the protein interface

166 type, but also yields more space for Ryd and water molecules in the cavity.

167 ut 25%, probably due to the increased bonded water molecules in the cheese water phase.

168 scattering are used to probe the dynamics of water molecules in the core-shell structures, and two di

169 us that weakly coordinating ions only affect water molecules in the first hydration shell.

170 utational study of interaction of a SO2 with water molecules in the gas phase and with the surface of

171 pressed electronic response when compared to water molecules in the gas phase.

172 ly used to investigate diffusion patterns of water molecules in the human brain.

173 ds is from the outer-layer, bulk-type mobile water molecules in the hydration shell.

174 elation between the probability of observing water molecules in the hydrophobic core of these lipid m

175 Water molecules in the immediate vicinity of biomacromol

176 sembly of the nanostructure as well as bound water molecules in the nanotube's channel.

177 s fluid membrane and higher concentration of water molecules in the phosphate/glycerol moiety with WP

178 two dianionic sulfate anions bridged by two water molecules in the solid state.

179 made possible the identification of crucial water molecules in the substrate-binding sites, unveilin

180 chain is shown to be preferentially bound by water molecules in the THF-water mixture.

181 lar dynamics simulations have confirmed that water molecules in the vicinity of methane form stronger

182 ly more stabilized as the number of adsorbed water molecules increases.

183 gaged in moderate hydrogen bonding to nearby water molecules, indicated by the temperature dependence

184 ent of 0.51+/-0.05 Debye for an encapsulated water molecule, indicating the partial shielding of the

185 ate decent energy using the fast transported water molecules inside GO.

186 d networks between the DNA molecules and the water molecules inside the cavities of the ZIF-8, but ve

187 by a temperature-driven rearrangement of the water molecules inside the channel.

188 ally, for the blocking-residue Tyr31 and the water molecules inside the pore, both LT and RT data set

189 However, water molecules interact with the phosphopeptide in the

190 n-bonding properties different from those of water molecules interacting with the other water molecul

191 drous crystal converts to a crystal hydrate, water molecules internalize into the crystal structure r

192 as a general base in the deprotonation of a water molecule involved in the cleavage, and not as nucl

193 The water molecules involved in the enhanced hydrogen bonds

194 In the pre-cleavage state, a water molecule is coordinated to a zinc ion pair in the

195 fter prolonged periods of time showed that a water molecule is essential to maintain the decarboxylat

196 The structures indicate that a water molecule is ideally positioned to shuttle protons

197 lly, Asn170 that coordinates the deacylating water molecule is misaligned, in both the free form and

198 The residence time of the Cd(2+)-bound water molecule is tens of nanoseconds at 20 degrees C in

199 In addition, the dynamics of the solvating water molecules is slowed down by about a factor of 20 c

200 nature of the intermolecular forces between water molecules is the same in small hydrogen-bonded clu

201 ase) determines the rate at which the 'lytic water' molecule is activated and OH- nucleophile is gene

202 vibrations in neat H2O, which spans multiple water molecules, is an important factor in describing io

203 dinating amino acid residues and most nearby water molecules largely unaffected, resulting in a pre-o

204 We postulate that the replacement of water molecules leads to the different binding modes.

205 d to the Bronsted acidity of the metal-bound water molecules located inside the nanocavity, which is

206 3+) disrupts the hydrogen-bonding network of water molecules located remotely from the ion, a conclus

207 ppenheimer molecular dynamics, showing how a water molecule may be transferred from the nucleophile t

208 ting with the receptor, and predict 81.2% of water molecules mediating interactions between ligand an

209 on the calculated energetic contributions of water molecules mediating the interactions between the a

210 Water molecules modify the properties of biodegradable f

211 led mechanism by which the hydrogen donating water molecules move across the first and second shells,

212 undling separates these two water pools, and water molecules must diffuse along the fibril axis befor

213 unfolding transition at a critical number of water molecules, n = 21 to 23, n = 24 to 26, and n = 27

214 Finally, we identify a network of conserved water molecules near the ligand-binding site that are im

215 s and the computed numbers of microsolvating water molecules needed to bring about their ionization.

216 rogen bonding interaction with the conserved water molecule observed in several crystal structures pr

217 Adsorption followed by condensation of the water molecules of the humid air on the paper-sensor dur

218 ciated with the adsorption of a monolayer of water molecules on both sides of the nanosheets, which r

219 methanol at the interface and the effect of water molecules on the different interfacial interaction

220 The effect of solvation by water molecules on the nucleophilicity of the superoxide

221 r simulations indicate that the diffusion of water molecules on the phosphorene surface is anisotropi

222 network of hydrogen-bonded interactions with water molecules on the surface, with the lowest-energy s

223 ion is coupled to hole-scavenging by surface water molecules or hydroxyl groups, with associated radi

224 emand, required displacement of a well-bound water molecule, or changes of trigonal-planar to tetrahe

225 ia water-mediated proton shuttling, with the water molecule originating from dehydration of the C(4a)

226 We found that water molecules penetrating into the receptor interior m

227 ation complexed within a constrained cage of water molecules permit the controlled manipulation of th

228 The results suggest that the water molecules plasticized the polymer matrix, changing

229 These water molecules play an important role in bridging core

230 Clusters of eight water molecules play an important role in theoretical an

231 Water molecules play integral roles in the formation of

232 rene size, and surprisingly the incarcerated water molecule plays a crucial role in this rearrangemen

233 , however, revealed a structurally conserved water molecule positioned between the catalytic acid/bas

234 arbonate radicals, solvated with up to eight water molecules, predicted that only five water molecule

235 The reduction of the number of water molecules present in the pore space promotes the h

236 ary hydronium (H3O(+)) and product ions with water molecules present in the sample gas.

237 Also, reducing interaction energy within water molecules provides lower overpotential and higher

238 nalysis with explicit inclusion of up to two water molecules rationalized the formation of the dioxir

239 ctions of this compound replace a structural water molecule reproducing its H-bonds in the MAGL bindi

240 Increasing stabilization of water molecules resulted in an enthalpically more favora

241 The water molecules revealed in the proximity of the Trp res

242 ls are able to transport approximately 10(6) water molecules/s, which is within 2 orders of magnitude

243 lose skeleton with a minimal number of bound water molecules scattered in the bulk.

244 site residues and structural analysis of the water molecules showed that this pore is suitable for pr

245 perhaps to be expected because the adsorbed water molecules stabilize the low-coordinated surface at

246 rb the hydrogen bonding involving the buried water molecules stabilizing the constricted conformation

247 tropy change upon the complex formation, and water molecules structured in the binding interface of t

248 Below 10% MC, water molecules tend to break hydrogen bonds between pol

249 s from each phosphate group of ATP and three water molecules than occur in the (presumably catalytica

250 t n >/= 375, which is approximately 100 more water molecules than what has been reported for neutral

251 roup that led to the unusual displacement of water molecules that are generally retained by most othe

252 m ice face through a linear array of ordered water molecules that are structurally distinct from the

253 We show the absence of intercalating water molecules that cause the electrostatic screening (

254 at undergo free translational diffusion from water molecules that either loosely bind to or exchange

255 n backbone fluctuations and the solvation by water molecules that enter the binding pocket and assist

256 e less heterogeneous, and indicates that the water molecules that interact with the surfactant headgr

257 eractions and the release of the high-energy water molecules that occupy the aromatic cage of reader

258 rectly through a hydrogen-bonding network of water molecules that preferentially interacts with the N

259 shell structures, and two different types of water molecules, the confined and structured water, are

260 hat the entropic cost of transferring such a water molecule to a protein cavity will not typically be

261 residue on the protein scaffold polarizes a water molecule to induce the formation of an sp(3)-hybri

262 identified the contribution of surface-bound water molecules to bands in the far-IR and, through the

263 h additionally requires collective motion of water molecules to create a dry binding interface.

264 the active site volume, allowing additional water molecules to enter.

265 oad range in space and time, from individual water molecules to larger pools and from femtosecond to

266 to react with hydroxide (OH(-)) but not with water molecules to produce O2.

267 tionally coordinated with the nucleotide and water molecules to result in ideal octahedral coordinati

268 ater vapor and the proximity of the adsorbed water molecules to the water-sensitive metal clusters.

269 nced with more protein ligands or one or two water molecules, to determine which structure fits two s

270 tion of additives such as phosphate ions and water molecules, to serve diverse functions, such as mod

271 t protonates the THF leaving group through a water molecule trapped in the closed active site.

272 The dynamic behavior of surface-bound water molecules under each study environment is identifi

273 ium leading to competitive interference from water molecules (via solvation), which is absent (lack o

274 o the case of hydrogen bonding among solvent water molecules, we find that energy mismatch between oc

275 ntly affects the hydrogen-bonding network of water molecules well beyond the second and even third so

276 ht water molecules, predicted that only five water molecules were needed to bring about its complete

277 ps that trigger the oxidation of neighboring water molecules when the catalyst is exposed to an exter

278 oses the target CH2 towards the metal-ligand water molecule, where a dioxygen O2 molecule would occup

279 sulfur atom anchored to the zinc-coordinated water molecule, whereas the scaffold establishing favora

280 n-bonding pairs as well as the presence of a water molecule which ensure insensitivity.

281 ted with Trp285/Trp233 lead to ejection of a water molecule, which weakens an intricate network of hy

282 ncorporation of fibers corresponds to mobile water molecules, which appear to be related to dough spr

283 ture is intimately linked to the dynamics of water molecules, which can be measured using Raman and i

284 red water structures for up to 1000 trapped water molecules, which is stabilized by the spatial conf

285 lso promote proton transfer by confining the water molecules while being sufficiently flexible to all

286 Notably, in one structure, an ordered water molecule with a high GIST displacement penalty was

287 The geometry optimization of a water molecule with a novel type of energy function call

288 kers induced by interactions of the adsorbed water molecules with the framework.

289 ellulose fiber, owing to hydrogen bonding of water molecules with the hydrophilic cellulose faces and

290 ype II indirect binding through interstitial water molecules, with key binding residues Thr77, Val78,

291 e is inductively transferred to the C60 from water molecules, with subsequent polarization of the C60

292 s are "dewetted", i.e. effectively devoid of water molecules within all or part of the pore, thus lea

293 by quantifying the anisotropic diffusion of water molecules within axonal bundles.

294 Water molecules within SecY exhibited anomalous diffusio

295 observing differing arrangements of PEG and water molecules within the active site.

296 reorientation and hydrogen-bond dynamics of water molecules within the hydration shell of a B-DNA do

297 al structure reveals the presence of ordered water molecules within the peptide binding site.

298 d by a redox-state-dependent organization of water molecules within the protein structure that gates

299 onal MRI to deduce the diffusion dynamics of water molecules within the tissue and indirectly create

300 onally the translational dynamics of vicinal water molecules within the volume of a supramolecular pe