ライフサイエンスコーパス: solvation

1 ical potential and pH effects using implicit solvation.

2 idirectional intermolecular interactions and solvation.

3 ~890 fs, faster than the time scale for bulk solvation.

4 apparently enabled protonation and complete solvation.

5 rmations in the solid state as a function of solvation.

6 half, emphasizing the context dependence of solvation.

7 t the open cavity using two models of ligand solvation.

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

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

10 bismuth model catalyst changes under aprotic solvation.

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

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

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

14 uld be influenced by differential extents of solvation and by the stabilities of H-bonds at alternate

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

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

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

18 sical-chemical phenomena, such as partition, solvation and diffusion, strongly affect the efficiency

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

20 s are involved because of the large opposing solvation and electrostatic attraction energies.

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

22 dent activation volume, reflecting increased solvation and electrostriction upon boron-catecholate fo

23 p of unfolding, which is accompanied by core solvation and global unfolding.

24 s but by the need for maintaining sufficient solvation and hydration of the protein surface at high s

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

26 oy quantum chemistry combined with continuum solvation and microkinetics to examine the mechanism of

27 The synergy in the solvation and stabilization properties is a striking cha

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

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

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

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

32 rences in enzyme-ligand interactions, ligand solvation, and loop flexibility between the family 7 gly

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

34 ting that intramolecular charge transfer and solvation are not key driving forces for the rate of the

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 idues with highly shifted pKa's, where local solvation around the protonation site was observed.

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

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

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

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

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

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

44 5, 212, and 231 K indicated fast incremental solvation before rate-limiting ion-pair separation and p

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

46 We derive their solvation behavior from the experimental data using Kirk

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

51 ded GC-rich sequences exhibit more favorable solvation by choline than single-stranded AT-rich sequen

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

53 experimental data provided that an explicit solvation by two molecules of THF is considered.

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

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

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

57 Solvation calculations were carried out for benzene (eps

58 functional protocol combined with continuum solvation calculations when appropriate.

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

60 Evaluation of the solvation characteristics of GC columns guided the selec

61 In this work, theoretical insight into the solvation complexes present is provided based on first-p

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

63 This solvation-controlled photosensitizer model has possible

64 t 350 K, and below the critical temperature, solvation decreases to 200 meV at 130 K.

65 Differential solvation/desolvation during positioning of the submotif

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

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

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

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

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

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

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

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

74 lloxazine rings that can be tailored by the "solvation" effect created with the organic molecules.

75 -protein interactions to such an extent that solvation effects become dominant, favoring Na(+).

76 at small differences in hydrogen bonding and solvation effects can tune the ground state, tipping it

77 The quantitative solvation effects described herein have important conseq

78 transfer (ET) mechanism(s), while minimizing solvation effects on the process.

79 uch less polar solvent, limits the impact of solvation effects revealing the expected existence of a

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

81 , this unexpected behavior is owed to strong solvation effects that make up important components of t

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

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

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

85 between several noncovalent interactions and solvation effects.

86 hods [CCSD(T) up to CCSDTQ calculations plus solvation effects].

87 Because explicit solvation eliminates free parameters associated with the

88 Changes in solvation energetics have been commonly proposed as a dr

89 he production of heterodimers with different solvation energies and gas-phase dissociation energies.

90 Solvation energies for these cations are larger in water

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

92 This free-energy change is the hydrophobic solvation energy (DeltaG(vdw)).

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

94 ggest that this effect is due to the surface solvation energy combined with the high surface to volum

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

96 itted reorganization energy matches the Born solvation energy for electron transfer from carbon to th

97 by DNA, we present a qualitative analysis of solvation energy for SWCNT colloids in a polymer-modifie

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

99 As long as the difference in solvation energy is large enough for a nanofilament, it

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

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

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

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

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

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

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

107 igands followed trends predicted from linear solvation energy relationships.

108 However, changes in solvation energy with ionic radii are smaller in CO(2) t

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

110 nfolding enthalpy of ribonuclease T1 and the solvation enthalpies of the nonpolar and polar groups.

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

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

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

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

115 tinctive fluorescence lifetimes in different solvation environments.

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

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

118 ctural change in the active-site environment/solvation for V260A.

119 HB formation (DeltaG(-CAHB)) being less than solvation free energies (DeltaGSolv).

120 Instead, solvation free energies are estimated based on side chai

121 By comparing our results with solvation free energies for side chain analogs, we demon

122 The solvation free energies of (Gly)n are linear in n, sugge

123 in analogs, we demonstrate that estimates of solvation free energies of full amino acids based on gro

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

125 alized in terms of the temperature-dependent solvation free energies of the constituent amino acids,

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

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

128 ons, a way to assess the contribution to the solvation free energy of solvent-mediated correlation be

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

130 We show that linearity of solvation free energy with n is a consequence of uniform

131 A progression of solvation from tetrasolvated dimer (PhNMeLi.S2)2 through

132 protein flexibility or the effect of aqueous solvation-hinder accurate predictions.

133 The thermodynamics of CO2 solvation in C2 min-Tf2N were computed using free energy

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

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

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

137 r hydrogen-bond of o-1 by its differentiated solvation in polar solvents, causing a C-C bond to twist

138 ate is formed in the bulk, to differences in solvation in the outermost IL layers as compared to the

139 For phenol hydrogenation, solvation in water results in an energetic preference to

140 usive about the peptide structure because of solvation-induced frequency shifts, but the 2D line shap

141 ith carbon nanotubes are made using a simple solvation-induced-assembly process.

142 y valuable in understanding how ammonium ion solvation influences conformation(s) of larger biomolecu

143 olution approach, in which the needle-shaped solvation intermediates (CH3NH3PbI3.DMF and CH3NH3PbI3.H

144 The role of solvation is considered in relation to the relative affi

145 Dynamic water solvation is crucial to protein conformational reorganiz

146 Electron solvation is examined at the interface of a room tempera

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

148 th density functional theory methods only if solvation is included through a polarizable continuum mo

149 Electron solvation is measured as a dynamic decrease in the energ

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

151 chanics (density functional theory including solvation) is used to predict how the energies and barri

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

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

154 iminates free parameters associated with the solvation layer or the excluded solvent, which would req

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

156 ersed enzymes that catalyse reactions at sub-solvation levels within solvent-free melts.

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

158 Continuum solvation methods (SMD and IEF-PCM) and the MPWB1K funct

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

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

161 uster calculations combined with an implicit solvation model for neutral molecules and a mixed cluste

162 Using an older solvation model that prioritized many neutral molecules,

163 The empirical solvation model was found to provide accurate prediction

164 level of theory employing the IEF-PCM CHCl3 solvation model were also performed.

165 cular torsion balances and a simple explicit solvation model, we demonstrate that the solvation of su

166 06-2X/6-311++G(d,p) level of theory and CPCM solvation model.

167 6-2X/6-311++G(d,p) levels of theory and CPCM solvation model.

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

169 ctional theory and a mixed implicit/explicit solvation model.

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

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

172 Utilizing similar empirical solvation models along with Karplus-type equations, the

173 to 0.48 log unit, outperforming Abraham-type solvation models for the same chemical set.

174 heoretical (PCM) and empirical (Kamlet-Taft) solvation models has been assessed using linear free ene

175 Both implicit (PCM) and explicit solvation models have been applied.

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

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

178 of a highly ordered and stable minor groove solvation network are a key determinant of non-contacted

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

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

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

182 SI in acetonitrile electrolyte, experimental solvation numbers were estimated for EMI(+) cation, show

183 cal shift reagent proved useful in assigning solvation numbers.

184 nes stability, but it is not clear when such solvation occurs during unfolding.

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

186 olecular dynamics simulations to compare the solvation of alkali and alkaline-earth metal cations in

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

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

189 The result is that solvation of H-bond acceptor solutes is in competition w

190 Solvation of H-bond acceptor solutes must compete with s

191 mpetition with solvent dimerization, whereas solvation of H-bond donor solutes is not.

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

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

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

195 Solvation of NH2OO and NHOOH intermediates likely facili

196 , and we make recommendations on appropriate solvation of platinum drugs for research.

197 ovide valuable insight to interface specific solvation of room temperature ionic liquids.

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

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

200 cit solvation model, we demonstrate that the solvation of substituents substantially affects the elec

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

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

203 Solvation of the fibrils does not affect methyl group mo

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

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

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

207 gy, despite the stabilizing influence of the solvation of the partly positively charged adsorbate.

208 es conducted in d26-dodecane confirm partial solvation of the PBzMA block at elevated temperature: su

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

210 Solvation of the protein core determines stability, but

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

212 been analyzed and show that liquid clathrate solvation of the transition state is primarily responsib

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

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

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

216 We demonstrate that the effect of solvation on the relative energies of the frontier orbit

217 of this process and to elucidate the role of solvation on the stability of 1.

218 stabilized through a highly favorable DeltaG(solvation) on complex formation, along with extensive hy

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

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

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

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

223 ytes are quite diverse with respect to their solvation patterns, and they can be further differentiat

224 rn polarizable continuum models for implicit solvation performed less satisfactorily.

225 Changes in backbone solvation play less of a role.

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

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

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

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

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

231 ies of the constituent amino acids, with the solvation properties of the most hydrophilic residues pl

232 ely caps these amides, modifying the overall solvation properties of the peptides and making them mor

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

234 a validated density functional and continuum solvation protocol.

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

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

237 highly ranked by the new, context-dependent solvation score.

238 These solvation shell binding energies are corroborated by the

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

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

241 rientation of the water dipoles in the first solvation shell of the charged solute, which stabilizes

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

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

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

245 Raman solvation shell spectroscopy and second harmonic scatter

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

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

248 culated energy of binding the complete first solvation shell to the SA molecule.

249 of about 1.5 water molecules from the first solvation shell toward the bulk.

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

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

252 This solvation shell-independent dynamical regime arises from

253 ffects influenced by waters beyond the first solvation shell.

254 vent mixtures where ANS senses a homogeneous solvation shell.

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

256 lly mediated by surface motifs that modulate solvation shells in poorly understood ways.

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

258 cess was assumed to be related to the strong solvation shells of magnesium ions in aqueous media.

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

260 ift can be used to monitor changes in the Mg solvation sphere as it migrates through the electrolyte

261 athway involves ligand exchange in the first solvation sphere of the catalytic metal.

262 n into the CO(2) phase, often with a partial solvation sphere of water molecules.

263 Their aggregation and solvation states are confirmed using diffusion coefficie

264 penalty of ~3 kcal.mol(-1) compared to other solvation states.

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

266 ampling our FPMD trajectories, our predicted solvation structure can be readily compared with experim

267 The knowledge of Mg solvation structure in the electrolyte is requisite to u

268 eement in the literature regarding the exact solvation structure of Mg ions in such solutions, i.e.,

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

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

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

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

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

274 tly monitor phenyl rotation as a function of solvation, suggesting that this spectroscopic method is

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

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

277 rom hydrogen bonding, basepair stacking, and solvation terms parameterized from a comprehensive serie

278 tes have a relatively constant, intermediate solvation that has components of both exclusion and asso

279 s to overcome the problems of separation and solvation that hinder the direct loss of CO2.

280 imental constraint to guide or test emerging solvation theories.

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

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

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

284 water as solvent (e.g., inhomogeneous fluid solvation theory).

285 titative implications for the calculation of solvation thermodynamics.

286 al and theoretical techniques for estimating solvation thermodynamics.

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

288 6L) calculations including Poisson-Boltzmann solvation to determine the reaction pathways and barrier

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

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

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

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

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

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

295 g experimental and theoretical evidence that solvation water is not a passive spectator in biomolecul

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

297 sites undergoing state-dependent changes in solvation, we were able to systematically confer tempera

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

299 by using the 3D-RISM-KH molecular theory of solvation, which provides statistical-mechanical samplin

300 Solvation with additional CO2 molecules leads to the sta