ライフサイエンスコーパス: solvation

1 ates by controlling the nature and degree of solvation.

2 such as the local nucleic acid sequence and solvation.

3 roline was entropy-driven due to a change of solvation.

4 bstantially advance modeling of biomolecular solvation.

5 arked effect of the water surface on the SO2 solvation.

6 apparently enabled protonation and complete solvation.

7 using a mixed cluster-continuum model of ion solvation.

8 bismuth model catalyst changes under aprotic solvation.

9 s, and leaving groups) and protic vs aprotic solvation.

10 ower aromatic region, and (iii) binding site solvation.

11 ical potential and pH effects using implicit solvation.

12 idirectional intermolecular interactions and solvation.

13 s must allow for species lacking equilibrium solvation.

14 ding structural conservation to the level of solvation.

15 r interface and the differentially selective solvation, act to enhance the concentration of the cis i

16 potential form to generically represent ion solvation, allowing us to reproduce experimentally obser

17 cribing the thermodynamic aspects of aqueous solvation and can be very efficient compared to the expl

18 t elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics

19 y B3LYP/6-31+G(d) calculations with implicit solvation and confirmed by B3LYP/6-31+G(d)/OPLS-AA calcu

20 ed solvent produces a novel type of electron solvation and delocalization that is fundamentally diffe

21 rized by numerous dynamic processes, such as solvation and desolvation, heterogeneous electron transf

22 to return to the initial closed phase via re-solvation and desolvation.

23 We also assessed the role of solvation and dissected the evolution over time of the a

24 lsive potential that neglects the effects of solvation and electrostatics, because explicit atomic re

25 Here, the solvation and hydrolysis of MG at the air/liquid water i

26 discussion of the confined dynamics includes solvation and intra- and intermolecular proton-, electro

27 demonstrate that the interplay between chain solvation and intrachain interactions (self-solvation) l

28 rgely because the interaction is weakened by solvation and less easy to detect.

29 of alkali metal counter cations on hydroxide solvation and mobility.

30 ctionalized cages due to the often extensive solvation and steric effects of functional groups.

31 probe molecular conformation, configuration, solvation, and aggregation.

32 of time scales arising from ion confinement, solvation, and electrosorption effects.

33 s is despite the heterogeneity of the cation solvation, and it is concluded that the solvated electro

34 plays an important role in the aggregation, solvation, and reactivity of these complexes.

35 t that the excess electron dynamics prior to solvation are representative for bulk ASW.

36 As expected from conventional preferential solvation arguments, betaine and glycine both increase t

37 il transition state ensembles that differ in solvation as directly measured by the pressure dependenc

38 ut barrier and without achieving equilibrium solvation as intermediates.

39 lowly, at a rate consistent with equilibrium solvation as true intermediates, affording a mixture of

40 oulombic interactions, hydrogen bonding, and solvation, as well as backbone motions and side chain fl

41 *)-Ti from valence band holes based on their solvation at aqueous interfaces.

42 ciples calculations integrated with implicit solvation at constant potentials to examine the detailed

43 io molecular dynamics simulations of glyoxal solvation at the air/liquid water interface.

44 ate of the WasCFP chromophore (namely, local solvation at the deprotonation site and a partial flexib

45 Here, we use a minimalistic solvation-based model for predicting protein binding ene

46 c volumes have been evaluated to examine the solvation behavior and the basic taste quality of studie

47 ic and spectroscopic data characterizing the solvation behavior of polyhydroxy compounds are in deman

48 sized water nanodroplets to investigate the solvation behavior of SO2 in different atmospheric envir

49 properties are important tools to study the solvation behavior of solutes and reveal valuable inform

50 t can stabilize the lithium-metal anode, the solvation behavior of the solvent molecules must be unde

51 ort to LMFT as an approach for understanding solvation behavior, but also are relevant to those devel

52 as these parameters, which are sensitive to solvation behaviour of solute, are divided into four bas

53 probable mechanism involves improved unimer solvation by a reduction of hydrogen bonding interaction

54 d methyl anion affinities, particularly when solvation by dimethyl sulfoxide was taken into account b

55 ns that determine exposure of polar atoms to solvation by water and lipids and therefore can influenc

56 The effect of solvation by water molecules on the nucleophilicity of t

57 subtle protein backbone fluctuations and the solvation by water molecules that enter the binding pock

58 gest that a highly reduced model for aqueous solvation can enable efficient multiscale modeling of sp

59 and the BHD-AOT interface, which reduces the solvation capacity of water on S(+).

60 lids and liquids by compensating cations and solvation cells, respectively, stable anions containing

61 lecular dynamics simulations, we examine the solvation characteristics of these ions to better unders

62 lculations with averaging over many explicit solvation configurations.

63 ation types and the associated energetic and solvation contributions to ion selectivity.

64 This solvation-controlled photosensitizer model has possible

65 t) BuMe(2) )(3) ](6-) ) exhibits steric- and solvation-controlled reactivity with organic azides to f

66 Understanding the solvation-dependent interplay between electrolyte cation

67 n be divided into two categories, namely ion solvation-driven CE reaction and thermally activated CE

68 IR probes of local protein electrostatics or solvation, due to their strong absorptions and the abili

69 ent pair distribution function, enabling the solvation dynamics around the catalytically active iridi

70 eport an investigation of the structural and solvation dynamics following excitation of a model photo

71 The observation of solvation dynamics is significant and critical to the co

72 ods and unambiguously showed the significant solvation dynamics occurring at the active site from a f

73 understand the role of solute diffusion and solvation dynamics on bimolecular electron transfer in i

74 ggests that this view is incorrect, and that solvation dynamics plays a critical role in the mechanis

75 between these states coincide with those of solvation dynamics, indicating that symmetry breaking is

76 and folding, hydrogen bonding, protonation, solvation, dynamics, and interactions with inhibitors.

77 e discharging process relies strongly on the solvation effect as well as on the number of carbonyl gr

78 is is placed on the methods that account for solvation effects and the multicomponent nature of pract

79 The quantitative solvation effects described herein have important conseq

80 th unique properties that lead to unexpected solvation effects on chemical and photochemical processe

81 ed metalations and prevalent secondary-shell solvation effects overlaid on primary-shell effects.

82 The thermochemical values also reveal solvation effects that impact the overall thermodynamic

83 imulations to use an implicit description of solvation effects, instead of explicitly representing th

84 between the isomers was found to arise from solvation effects, providing insight into the polarizati

85 n of direct peptide-peptide interactions and solvation effects.

86 ce of biophysical factors such as steric and solvation effects.

87 donium ions and Lewis bases originating from solvation effects.

88 we extracted hydrogen bonding, stacking and solvation energies of all combinations of DNA sequences

89 High deformation energy and differences in solvation energies were suggested to be the main sources

90 In addition, hydration pattern and solvation energy analysis indicate less favorable solven

91 , and necessitate factors beyond proteolipid solvation energy and bilayer surface electrostatics.

92 This salt-solvent complex with a moderate solvation energy can alleviate side reactions between K

93 the induction, exchange, electrostatic, and solvation energy components correlated poorly.

94 The solvation energy for each quinone, which indicates the s

95 face exceeding 2000 angstrom(2) with a total solvation energy gain of -35.4 kcal/mol.

96 ions; side-chain conformational entropy; and solvation energy in the anisotropic lipid environment.

97 The solvation energy of Li(+) trended with donor number (DN)

98 he basis of the temperature-dependent linear solvation energy relationship (LSER) concept, SLB-IL111

99 An Abboud-Abraham-Kamlet-Taft (AAKT) linear solvation energy relationship (LSER) model for enantiose

100 ent selection approaches based on the linear solvation energy relationship (LSER), which is a reliabl

101 l incorporating temperature-dependent linear solvation energy relationship (LSER).

102 de have been correlated with extended linear solvation energy relationships (LSERs).

103 s edge-plane carbon stationary phase, linear solvation energy relationships were used to compare thes

104 igands followed trends predicted from linear solvation energy relationships.

105 van der Waals attractive, electrostatic, or solvation energy.

106 tions associated with their highly favorable solvation enthalpies impose substantial entropic costs,

107 ss) is controlled by a combination of cation solvation enthalpy and the favorability of cation intera

108 metry of unity and that binding is driven by solvation entropy and opposed by enthalpy.

109 Thus, we find solvation entropy does not drive aggregation for this sy

110 ormational entropy apparently dominates over solvation entropy in dictating the difference in the ove

111 additional, but smaller, contributions from solvation entropy, again in favor of the S-complex.

112 interplay between conformational entropy and solvation entropy, pointing to both opportunities and ch

113 oncentrations that are characteristic of the solvation environment in the bilayer interfacial region.

114 oute is proposed, showing that the competing solvation environment of the catalyst and Li(+) leads to

115 s the importance of the metal as part of the solvation environment of the tethered molecules.

116 y of the Young's moduli of triple helices to solvation environment, a plausible explanation is that t

117 study their ionic transport behavior and ion solvation environment, respectively.

118 tinctive fluorescence lifetimes in different solvation environments.

119 es in which the rates of LDA aggregation and solvation events are comparable to the rates at which va

120 imate quantitatively the contribution of the solvation factor in protein binding.

121 op a framework for determining very accurate solvation free energies of systems with long-ranged inte

122 In various systems, ranging from solvation free energies to protein conformational transi

123 rformed a thermodynamic decomposition of the solvation free energy (DeltaG(sol)) of Gly2-5 into entha

124 , and a membrane function that modulates the solvation free energy and dielectric screening as a func

125 ly, this model simultaneously reproduces the solvation free energy of the individual TM ions and repr

126 components of eefxPot are an energy term for solvation free energy that works together with other non

127 xhibit considerable interlayer shifting upon solvation, implying the universality of the solvent-indu

128 ly an order of magnitude weaker than that of solvation in aqueous solutions.

129 Implicit solvation in CH(2)Cl(2) has been included using the PCM

130 dynamic quantities, such as free energies of solvation in charged and polar systems, to which long-ra

131 ssignment of appropriate protonation states, solvation in explicit solvent, and refinement and filter

132 Finally, we discuss the role of solvation in nonempirical quantum mechanical computation

133 s indicate molecular clustering and point to solvation inhomogeneities and molecular crowding in thes

134 overlap in distributions created by residual solvation, ionic adducts, and post-translational modific

135 Dynamic water solvation is crucial to protein conformational reorganiz

136 Improved solvation is expected to lead to an expansion of unfolde

137 highlights the fact that accurately treating solvation is of crucial importance to correctly unravel

138 A solid-state analogy of solvation is polaron formation, but the magnitude of Cou

139 ipid bilayers, operating as a change in bulk solvation, is responsible for the observed conformationa

140 nd concentration within the membrane surface solvation layer may exceed that in bulk solvent, resulti

141 t, no fitting parameters associated with the solvation layer or excluded solvent are required, and th

142 solvation and intrachain interactions (self-solvation) leads to conformational distributions that ar

143 O-water mixtures quantify the hydration- and solvation-length scales with angstrom resolution as a fu

144 om experiments, with errors of -2-4 kJ using solvation method SMD in conjunction with hybrid meta exc

145 Computations, using a continuum solvation model (dichloromethane), show that allostery c

146 at methyl anion affinities calculated with a solvation model (MAA*) give a linear correlation with Ma

147 Density functional calculations with the solvation model based on density (SMD) and an ensemble-a

148 n into account by applying the SMD continuum solvation model.

149 06-2X/6-311++G(d,p) level of theory and CPCM solvation model.

150 6-2X/6-311++G(d,p) levels of theory and CPCM solvation model.

151 M06-2X/6-311++G(2d,2p) level with the COSMO solvation model.

152 +G(d,p)//omegaB97X-D/6-31+G(d,p) method with solvation modeled by SMD-PCM.

153 oupled cluster theory combined with implicit solvation models we have examined the effects of radical

154 Solvation models were utilized to address the effect of

155 f theory applying the IEF-PCM water and MeCN solvation models, all of which support the experimentall

156 ng to calculations done with the SMD and PCM solvation models, respectively.

157 er contexts and for benchmarking theoretical solvation models.

158 t position 754 disrupts the ligand field and solvation near the cofactor iron.

159 tes by designing a micro-heterogeneous anion solvation network.

160 a: see text] the viscosity B-coefficient and solvation number (Sn) were determined.

161 lecular dynamics simulation reveal the Na(+) solvation number in DMSO and the formation of Na(DMSO)3

162 The results revealed that the solvation number of fluoroethylene carbonate must be >=1

163 emperature, rapid-exchange limit affords the solvation numbers consistent with DFT computations.

164 ed chelates in cubic tetramers and resulting solvation numbers that were higher than anticipated.

165 cal shift reagent proved useful in assigning solvation numbers.

166 ics of hydrophobic and ionic solutes and the solvation of a large, highly charged colloid that exhibi

167 und to increase linearly with the "explicit" solvation of alpha-arylvinyllithiums by 0, 1, 2, and 3 e

168 For these types of receptors solvation of both the anion and the binding pocket of th

169 surements of the energy cost involved in the solvation of CO2 in two aqueous amine blends at differen

170 The preferential solvation of DMSO with Zn(2+) and strong H(2)O-DMSO inte

171 ucial feature of these systems is the strong solvation of ions in the conducting microphase due to it

172 Aqueous solvation of ions or oils entails large entropies and he

173 Increasing combined solvation of Li(+) and O2(-) was found to lower the coup

174 s are important for fully characterizing the solvation of MG.

175 This Perspective discusses solvation of mixed cosolutes in water.

176 While changes in solvation of MT1-MMP have been recently studied, little

177 hemistry in atmospheric aerosols because the solvation of SO2 at the water surface can affect the rea

178 Hence, the solvation of SO2 on the aerosol surface may have new imp

179 the affinity difference due to differential solvation of the binding cavity in the IF and OF conform

180 iven, in part, by the role of intramolecular solvation of the charge site(s) on these ions within the

181 ing the vestibule, and this was reflected in solvation of the chromophore.

182 and phase separate almost instantaneously on solvation of the copolymers.

183 Solvation of the fibrils does not affect methyl group mo

184 Our calculations further show that the solvation of the ligand and that of the active site play

185 tion of alpha-end and chain-length dependent solvation of the macromolecules, identified from viscome

186 Solvation of the molecule strengthens the S...O interact

187 at steric effects dominate the formation and solvation of the pinacolone aggregates.

188 form pyrite, which is attributed to partial solvation of the reaction from atmospheric humidity.

189 The maps also reveal extensive solvation of the small (30S) ribosomal subunit, and inte

190 aster than secondary amines due to increased solvation of the zwitterionic intermediate and less ster

191 Y to evaluate the effects of DNA binding and solvation on Fe-S bond covalencies (i.e., the amount of

192 The influence of solvation on hydricity is emphasized, including opportun

193 riments, water tolerance, and the effects of solvation on inner- and outer-sphere mechanisms.

194 id desolvation, or solely by favorable lipid solvation on the cavities.

195 To observe the effect of solvation on the metalloporphyrin, Ni(OEPone) was chosen

196 ic screening protects energetic carriers via solvation or large polaron formation on time scales comp

197 However, the apparent partitioning solvation parameter is less than one-half the value expe

198 Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pr

199 Fragments exhibiting a rather perfect solvation pattern in their binding mode also experience

200 at P1 along with differences in the residual solvation pattern.

201 ects and will shed light on extremely subtle solvation phenomena.

202 Changes in backbone solvation play less of a role.

203 Solvation plays a pivotal role in chemistry and biology.

204 It has long been known that solvation plays an important role in protein-protein int

205 extension of a previously described implicit solvation potential, eefxPot, to include a membrane mode

206 s that exploits the high diffusion rates and solvation power of supercritical carbon dioxide to rapid

207 aordinarily low vapor pressure and excellent solvation power, but ecotoxicology studies have shown th

208 d properties such as dielectric constant and solvation power.

209 and TFSI(-) electrolytes with partial anion solvation [predominantly K(+)-(DMSO)(n)-OTf(-)].

210 ed labels reveal evidence of numerous charge solvation processes, including the preferential formatio

211 edented control in time and space over H(2)O solvation properties in a WaTuSo system will enable new

212 results by determining the hydrodynamic and solvation properties of our OmpW-micelle complex using a

213 atmosphere, on the structure, dynamics, and solvation properties of the ice surface.

214 that the premelted surface of ice has unique solvation properties, different from those of liquid wat

215 tructures become looser, resulting in faster solvation relaxations and isomerization reaction.

216 Unfavorable SCA solvation restricts Na(+) access to the droplet surface,

217 se, while the bulk prevents efficient cation solvation, resulting in diminished pKa(MeCN) values.

218 We unambiguously demonstrated the solvation rule for the solid-electrolyte interphase (SEI

219 en bond networks and theoretical advances in solvation science.

220 Carbonate molecules occupy the solvation sheath and improve the Coulombic efficiencies

221 , in which DMSO replaces the H(2)O in Zn(2+) solvation sheath due to a higher Gutmann donor number (2

222 on the solvent component that dominates the solvation sheath of Li(+) .

223 ions show that NO(3) (-) participates in the solvation sheath of lithium ions enabling more bis(trifl

224 en the reactive characteristics of the inner solvation sheath on electrode surfaces due to their uniq

225 etween the salt and the solvent in the inner solvation sheath promote their intermolecular proton/cha

226 and their participation in the primary Li(+) solvation sheath, abundant Li(2) O, Li(3) N, and LiN(x)

227 lizes electrolyte components with its unique solvation-sheath structure, where the decompositions of

228 due to the rapid exchange of solvent in the solvation shell and local variation in the supersaturati

229 desolvation of lithium ions from their water solvation shell as compared with organic molecules.

230 Evidence is provided for an amide solvation shell featuring two clearly distinguishable ch

231 This nonhomogeneous solvation shell has been ignored in studies using ANS to

232 d consequence of solvent fluctuations in the solvation shell of solute molecules attaching to the cry

233 ld be proportional to the composition of the solvation shell of the carbon attached to the -N2 group

234 rated that solvent distribution in the first solvation shell of the ipso carbon, calculated from clas

235 t that the proton is not freely escaping the solvation shell of the molecule.

236 air-water interface reveals that the second solvation shell of the surface active Fe(III) complex pe

237 elucidating the impact of variations in the solvation shell on the ORR.

238 prisingly stable in CHP, probably due to the solvation shell protecting the nanosheets from reacting

239 photocatalyst, as well as the changes in the solvation shell structure, have been measured with ultra

240 um albumin (BSA) results in a nonhomogeneous solvation shell that is reflected by nonsynchronous vari

241 , e.g., a pronounced expansion of the second solvation shell upon cooling that induces the density ma

242 network of water molecules beyond the third solvation shell, or to a distance of approximately 1 nm

243 ystal facets to water molecules in the first solvation shell, which affects access to exposed facets.

244 This solvation shell-independent dynamical regime arises from

245 vent mixtures where ANS senses a homogeneous solvation shell.

246 ffects influenced by waters beyond the first solvation shell.

247 leads to water-water interactions in the ion solvation shells dominating the dynamics.

248 tations support the findings of two distinct solvation shells formed by three chloroform molecules, w

249 products; and (v) structural changes to the solvation shells in response to the changing chemical id

250 O molecules, under wet conditions, form thin solvation shells wrapping the polar side chains of the N

251 binding sites still partially surrounded by solvation shells.

252 ecules well beyond the second and even third solvation shells.

253 Their aggregation and solvation states are confirmed using diffusion coefficie

254 f a solvent can be heavily influenced by its solvation status.

255 e been used with carbon dioxide to alter its solvation strength.

256 ease or decrease ion diffusion, depending on solvation strength.

257 trate and carbonate in neat H2O to study the solvation structure and dynamics of ions on opposite end

258 y assessed in terms of electronic structure, solvation structure, and dynamics.

259 operties, such as electrochemical stability, solvation structure, and dynamics.

260 unique properties are associated with the co-solvation structure, in which high-concentration cluster

261 O and the formation of Na(DMSO)3 (TFSI)-like solvation structure.

262 es, and can be regulated by manipulating the solvation structure.

263 functional methods were then used to explore solvation structures and electronic couplings.

264 Various solvation structures of MA were characterized by their s

265 liquids such as water and methanol can form solvation structures, but the molecules remain highly mo

266 th on electrode surfaces due to their unique solvation structures.

267 no-1-naphthalene-sulphonate binding, and Trp solvation studies suggests that it forms a partially unf

268 An analysis of protein solvation suggests that the dissociation process correla

269 DFT calculations with the inclusion of solvation support a mechanistic scheme in which ipso-are

270 antly unproductive due to a gating effect of solvation that allows diene protonation only when the in

271 We also found that without solvation, the diffusive motion is quenched.

272 rkable result for both implicit and explicit solvation: the influence of the solvent environment on t

273 Dielectric solvation theories, originally developed for excited mol

274 imental constraint to guide or test emerging solvation theories.

275 onformational entropy and grid inhomogeneous solvation theory (GIST) analyses.

276 dration free energy using grid inhomogeneous solvation theory (GIST).

277 Inhomogeneous solvation theory (IST) has become popular for treating t

278 surements with molecular dynamics, molecular solvation theory and ab initio quantum mechanical/molecu

279 a new toolset based on the 3D-RISM molecular solvation theory and topological analysis that predicts

280 ow that predictions from inhomogeneous fluid solvation theory are in excellent agreement with predict

281 cal mechanical method of inhomogeneous fluid solvation theory to quantify the enthalpic and entropic

282 COSMO-RS solvation theory was used to calculate air-oligomer part

283 titative implications for the calculation of solvation thermodynamics.

284 al and theoretical techniques for estimating solvation thermodynamics.

285 s compounded by the need to include implicit solvation to at least microsolvate the system and stabil

286 6L) calculations including Poisson-Boltzmann solvation to determine the reaction pathways and barrier

287 nalysis of key interactions and binding site solvation to develop structure-activity relationships of

288 lts, we propose a model based on interfacial solvation to explain the observed preference for the fou

289 connect regions undergoing large changes in solvation to functionality, which could have profound im

290 tions in surfactant headgroup and counterion solvation to maintain a nearly spherical counterion atmo

291 d the core system with CBS-QB3 corrected for solvation using COSMO-RS.

292 S-QB3 calculated free energies corrected for solvation using COSMO-RS.

293 ling with multiple trajectories and enhanced solvation via an explicit ligand hydration shell.

294 By using solvent mixtures, selective solvation was shown to not affect the correlation betwee

295 endent on properties of the first and second solvation water.

296 itive interference from water molecules (via solvation), which is absent (lack of such ionization and

297 hange between the metals, and differences in solvation, which are general with respect to [M](2)-OH c

298 Solvation with additional CO2 molecules leads to the sta

299 incorporating thermally-activated dielectric solvation with more standard solid-state theories of the

300 nctionals as well as mixed implicit/explicit solvation with varying numbers of explicit water molecul