ライフサイエンスコーパス: desolvation

1 total electrostatic energies (Coulombic plus desolvation).

2 oes pronounced framework phase transition on desolvation.

3 in acidified water (pH 3) immediately after desolvation.

4 scape of large-volume MOFs and their ease of desolvation.

5 otein folding, appear important for backbone desolvation.

6 of conformational relaxation during or after desolvation.

7 y destabilize higher oligomers due to higher desolvation.

8 be narrower, corresponding to more complete desolvation.

9 tically enhanced and stabilized upon further desolvation.

10 rtant or the mechanism by which they promote desolvation.

11 "concurrent mechanism" of core collapse and desolvation.

12 lectrolyte and facilitate K(+) ion diffusion/desolvation.

13 he initial closed phase via re-solvation and desolvation.

14 to confirm the dissociation of MSP prior to desolvation.

15 e decreasing the penalty for lipid headgroup desolvation.

16 ordering temperature decreasing to 26 K upon desolvation.

17 om-temperature mobility cell without induced desolvation.

18 omic level description of ligand and protein desolvation.

19 t into the mechanism of their ionization and desolvation.

20 ement with expectations based on hydrophobic desolvation.

21 y from the nonspecific medium effects (i.e., desolvation activation) exhibited by solvents.

22 affects resolving power independently of ion desolvation after the ESI source.

23 ed conformation, as required for active site desolvation and alignment of Asp10 for acid-base catalys

24 low rates (10-100 microL/min), improving the desolvation and analyte transport efficiency.

25 Poisson-Boltzmann equation, which considers desolvation and charge-dipole interactions in addition t

26 These results highlight the importance of desolvation and charge-dipole interactions in perturbing

27 similar environments in the two variants and desolvation and charge-dipole interactions will have com

28 The extent of desolvation and cross-linking influenced the morphology

29 polymerase chain reaction (PCR) followed by desolvation and direct analysis using electrospray ioniz

30 Likely contributions of macromolecular desolvation and DNA flexibility to the binding energy ar

31 constructed with monolithic resistive glass desolvation and drift regions.

32 The sampling is initially biased only by the desolvation and electrostatic components of the free ene

33 energy filters select complexes with lowest desolvation and electrostatic energies.

34 ated using rapidly computed estimates of the desolvation and electrostatic interaction energies to id

35 esults to improve the balance between ligand desolvation and electrostatics in DOCK 3.6.

36 y opposed by proportionate repulsions due to desolvation and entropy.

37 the new microporous materials are stable to desolvation and exhibit a high H2 storage capacity, rang

38 The new MOF remains porous upon desolvation and exhibits charge mobility commensurate wi

39 eans (Canavalia ensiformis) were prepared by desolvation and glutaraldehyde crosslinking and function

40 sensitivity improvement was dependent on ion desolvation and handling of the gas load.

41 ure content of microparticles decreased with desolvation and increased with crosslinking.

42 Further approaching leads to desolvation and increases the importance of van der Waal

43 DC is subsequently determined using standard desolvation and ionization conditions.

44 ith an organic dopant has led to an improved desolvation and ionization efficiency with an overall en

45 Differences in ligand desolvation and ligand conformation are not likely to be

46 rectly with the protein ligands, hence metal desolvation and ligand-ligand steric repulsion become le

47 Desolvation and nebulization of the samples were support

48 ossibilities for the study of pore/ion size, desolvation and other effects on charge storage in super

49 d to quantify the energetic contributions of desolvation and pi-electron density on nucleotide bindin

50 olled by energies associated with nucleobase desolvation and pi-electron stacking interactions wherea

51 oops A-B and G-H that leads to distal pocket desolvation and protection of the nitrosyl heme complex.

52 copper site and entropic contributions from desolvation and proton displacement.

53 capsulation is entropy driven as a result of desolvation and release of solvent molecules from the ho

54 ns to alpha-helix stability through backbone desolvation and salt-bridge formation, we simulate the a

55 Crystals of the compound remain intact upon desolvation and show a total H2 uptake of 6.9 wt % at 77

56 er Waals potential, electrostatic potential, desolvation and surface conservation.

57 rise in part from differences in active site desolvation and the conformational entropy of inhibitor

58 protein isolate (WPI) microparticles, using desolvation and then spray drying.

59 the ribosome achieves its effect by physical desolvation and/or juxtaposition of the reactants in a m

60 rough optimization of shape complementarity, desolvation, and electrostatic energies, which suggests

61 ed insights on electrostatic, van der Waals, desolvation, and entropic contributions to HA-glycan int

62 by single-crystal-to-single-crystal (SC-SC) desolvation, and exhibits a Type I low-temperature/press

63 ation for sample introduction, nebulization, desolvation, and hollow cathode source conditions is per

64 arboxylate base is activated through partial desolvation, and the highly polarizable transition state

65 I) nanoparticles were prepared using ethanol desolvation, and their capacity to incorporate ZnCl(2) w

66 l compared to direct injection (d-DIHEN) and desolvation (APEX).

67 Using an efficient desolvation approach and quadrupole selection in the ext

68 s (CCS) for SP(3+) ions at various stages of desolvation are consistent with the results obtained fro

69 at long-range electrostatic interactions and desolvation are expected to make to the binding of these

70 ctions, such as ionic and cation-pi, and ion desolvation are important factors, association of an ami

71 flows to assist droplet evaporation and ion desolvation are much gentler than those in conventional

72 s capsid mass spectra at different levels of desolvation, are analyzed.

73 ng backbone ordering, sidechain packing, and desolvation arises from these calculations.

74 udies highlight the importance of nucleobase desolvation as a key physical feature that enhances the

75 a solvent-accessible ISU-bound cluster, with desolvation as a principle barrier to cluster transfer.

76 the occurrence of discontinuous and complete desolvation as the endpoint of droplet evolution.

77 binding enthalpy apparently is derived from desolvation at the binding interface and is consistent w

78 Although sulfate may assist desolvation at the magnesite surface, evidence for enhan

79 This posttransition state desolvation barrier cannot be observed through tradition

80 In each case, desolvation barriers increase the stability of the nativ

81 tein folding reactions, we have incorporated desolvation barriers into a semi-realistic, off-lattice

82 are reduced significantly upon inclusion of desolvation barriers, demonstrating that the particulate

83 raints, together with the electrostatics and desolvation binding energy, to identify correct docking

84 to its triply interpenetrated analogue upon desolvation, but also that the transformation occurs in

85 This desolvation can be directly correlated with a higher pro

86 also indicate that the base-stacking and/or desolvation capabilities of the incoming nucleobase may

87 ergies are, in a linear combination with the desolvation-characterizing changes in the solvent-access

88 observed includes a significant nonintuitive desolvation component in addition to the more intuitive

89 tency and reveal mass shifts, dependent upon desolvation conditions and small molecule binding.

90 The results indicated that the milder desolvation conditions arising as a result of the smalle

91 always be explained by simple electrostatic desolvation considerations.

92 e energy based on a statistically determined desolvation contact potential and Coulomb electrostatics

93 r57 and Ser52 (4-5 kcal/mol per H-bond), the desolvation contribution (4-6 kcal/mol for alcohols and

94 re favorable intermolecular interactions and desolvation contributions.

95 This analysis shows that, in spite of the desolvation cost and the strong ion-ion repulsion, all p

96 ilizing may have been based on overestimated desolvation cost as a result of using the SE surface as

97 nt interaction of F with A offset by a large desolvation cost for the polar partner.

98 To alleviate the desolvation cost, in MCP and MCP-GpA dimers, Lys-40 gets

99 ing free energies, suggesting that increased desolvation costs associated with the addition of polar

100 determine the stability of proteins and the desolvation costs of ligand binding or membrane insertio

101 The modification of WPI conformation upon desolvation could be retained in the dry state via spray

102 asing the concentration of the constituents, desolvation, decreasing the degrees of freedom for diffu

103 ng H4 and H6, have a free energy barrier for desolvation (delipidation) of the interfaces and appear

104 on, we observed that the implementation of a desolvation device, that is, a gas-exchange device (GED)

105 equencies up to 1 kHz without the need for a desolvation device.

106 e is coupled with AMUSE in order to increase desolvation, droplet focusing, and signal stability.

107 Evidence for efficient desolvation during ESSI is provided by the fact that the

108 Differential solvation/desolvation during positioning of the submotifs is propo

109 ing interactions, shape/size, and nucleobase desolvation during the replication of this miscoding les

110 s the pK(a) of the nucleophile by means of a desolvation effect by placement of the side chain into t

111 Our results also indicate that neglecting desolvation effects and the explicit treatment of hydrog

112 Desolvation effects are large enough that they may be a

113 reas the unfavorable entropy might be due to desolvation effects combined with a conformational restr

114 d computed hydration sites indicates protein desolvation effects contribute significantly to PBP3 bin

115 Thermodynamic analyses indicated that desolvation effects in the PBP3 ligand-binding sites con

116 ment of pH-dependent interactions, including desolvation effects in the transition state ensemble.

117 s the enormous contribution of solvation and desolvation effects on ligand binding.

118 Conversely, ion desolvation effects play only minor roles in GLIC ion ch

119 These interactions, together with desolvation effects, contribute to significantly depress

120 s from passing through due to the steric and desolvation effects.

121 hysical properties including hydrophobicity, desolvation, electrostatic and van der Waals potentials,

122 es that are widely used, the new charges and desolvation energies improved ranking of known apolar li

123 oved treatment of partial atomic charges and desolvation energies in database docking appears feasibl

124 complex was close to zero due to unfavorable desolvation energies that compensate for the favorable C

125 ore unfavorable balance of Coulomb and polar desolvation energies.

126 including van der Waals, electrostatic, and desolvation energy between residue pairs on the binding

127 ith more favorable atomic contact energy and desolvation energy contributions as compared to OMTKY3.

128 nitrogens N1 and N3 with carbons to minimize desolvation energy expenditures.

129 ance between electrostatic energy and ligand desolvation energy in a system where many of the common

130 cation-pi binding energy and the unfavorable desolvation energy needed to bury Arg-C32 in the short-r

131 higher (de)protonation potential for a lower desolvation energy of protons, 2) better cycling stabili

132 In addition to unique water desolvation energy terms, protein-ligand structural moti

133 alance between electrostatic interaction and desolvation energy was captured.

134 vation model yields a much smaller change in desolvation energy with chain length and, therefore, doe

135 state) is accompanied by a remarkably small desolvation enthalpy of just 0.5 +/- 0.3 kcal.mol(-1), a

136 om water produces a nonmonotonic response in desolvation enthalpy.

137 et of intermolecular contacts that provide a desolvation entropy boost.

138 enzyme is entropy-driven, presumably through desolvation entropy effects.

139 transformations associated with dehydration/desolvation events were readily observed by SHG imaging

140 curs because long-range electrostatic and/or desolvation forces steer the proteins to a low free-ener

141 ent with the range of the electrostatics and desolvation free energies (i.e., between 4 and 9 Angstro

142 selecting those with good electrostatic and desolvation free energies for further clustering.

143 es approach one another in aqueous solution, desolvation free energy barriers to association are enco

144 ference coming exclusively from the relative desolvation free energy of the ligand.

145 ors seems at odds with the large unfavorable desolvation free energy reported for tetramethylammonium

146 Besides the electrostatic and desolvation free energy, the server reports residue cont

147 uction in the electrostatic component of the desolvation free-energy penalty allows for greater water

148 Quininib-HA microneedles were formulated via desolvation from quininib-HA solution and subsequent cro

149 dy, we created a simple device to modify the desolvation gas on a Q-Exactive mass spectrometer and to

150 By modifying the desolvation gas with acid vapor from propionic acid (PA)

151 By modifying the desolvation gas with base vapor from triethylamine (TEA)

152 nging the probe position, capillary voltage, desolvation-gas temperature, sample infusion flow rate,

153 ous dynamic processes, such as solvation and desolvation, heterogeneous electron transfer, molecular

154 and explains the instability of MFM-131 upon desolvation in contrast to the behavior of MFM-130.

155 city gas flow of an air amplifier to improve desolvation in conventional ESI and generate intact fold

156 structure-search of the native structure and desolvation in protein folding has been explored using a

157 e important for ferrous iron acquisition and desolvation in vivo.

158 The extent of desolvation increased when decreasing the carbon pore si

159 The results are consistent with a desolvation-induced weakening of the P-O ester bond in t

160 that estimates the direct electrostatic and desolvation interaction free energy between two proteins

161 Partial desolvation introduces a gating pressure associated with

162 Binding site desolvation is a poorly understood prerequisite to ligan

163 This pattern of desolvation is consistent with molecular dynamics simula

164 erage over all hydrogen bonds, the extent of desolvation is nearly a constant of motion, as revealed

165 Furthermore, this extent of desolvation is preserved across native soluble proteins,

166 Our results show that the ease of cleft desolvation is strongly predictive of interfaces and str

167 Ethanol desolvation led to the exposure of embedded hydrophobic

168 des protein flexibility and ligand solvation/desolvation, led to the suggestion that the pro-9R hydro

169 nts of membrane permeation, finding that the desolvation/loss of hydrogen bonding required to leave t

170 tally different than the frequently proposed desolvation mechanism.

171 The nanocomposite synthesized with desolvation method was structurally clarified by various

172 Upon desolvation, Mn2Os exhibits an increase of Ueff/kB to 42

173 surface area) is contrasted with the packing-desolvation model and the approximate nature of the prop

174 nd formation and enable us to define a basic desolvation motif inherent to structure and folding dyna

175 Ion desolvation-not diffusion-is identified as the limiting

176 into Im7 folding; demonstrating that whilst desolvation occurs early during folding, adoption of a s

177 have a high thermal stability, and complete desolvation occurs upon heating at 170 degrees C under d

178 lty to binding derived from the unfavourable desolvation of 1,8 octan-diol is partially offset by a f

179 el mechanism of action, the stabilization by desolvation of an intramolecular salt-bridge which induc

180 ed by assessing the extent of intramolecular desolvation of backbone hydrogen bonds in monomeric stru

181 lsion coupled with the similar energetics of desolvation of basic residues and glutamates that accomp

182 Presumably, a desolvation of basket 1 and OP guests permits the inclus

183 tion coefficient, log P, suggesting that the desolvation of binding sites is the main driving force f

184 ng thermodynamics, including (1) hydrophobic desolvation of both the protein and the ligand, (2) form

185 the four interfaces, the extent to which the desolvation of buried charges is compensated by the form

186 Computational analyses of the effects of desolvation of dianionic phosphate monoesters were carri

187 riginates from THF, DCM, or the irreversible desolvation of entrapped benzene molecules.

188 st direct spectroscopic evidence of specific desolvation of helix backbone atoms in model alanine-ric

189 been attributed to long-ranged electrostatic desolvation of ionized groups.

190 y, in aqueous media, we prove a near-surface desolvation of lithium ions from their water solvation s

191 bicelles can serve as a means for the gentle desolvation of membrane proteins in the gas phase.

192 e nature of the energy barrier increase upon desolvation of Mn2Os.

193 Desolvation of Ni(2)(4,4'-bipyridine)(3)(NO(3))(4).2CH(3

194 rganized set of TF side chains assist in the desolvation of phosphates into well defined sites, promp

195 solvent transfer experiments indicated that desolvation of SBT is accompanied by a net unfavorable c

196 be expected on the basis of the hydrophobic desolvation of short-chain alcohols.

197 ound, which was attributed to more efficient desolvation of solvent related clusters over the extende

198 in an enzymatic LBHB, and demonstrates that desolvation of the active site by ligand binding can pro

199 f the initial droplet velocities in complete desolvation of the aerosol for optimum analytical perfor

200 g pathway and compensates for the penalty of desolvation of the backbone polar groups.

201 moisture, and a red solid phase obtained by desolvation of the blue solid phase in vacuo.

202 Incomplete desolvation of the carboxylate in this orientation may a

203 the corresponding concave surfaces of CB[7], desolvation of the CO portals within the CB[7]6 complex,

204 Closure and desolvation of the distal pocket occurs upon binding CO

205 s a large conformational change and complete desolvation of the distal pocket.

206 By comparison, easier desolvation of the dithiophosphate group compared to pho

207 that the A-form is due to both a nonspecific desolvation of the DNA by the protein, and a specific co

208 examine the role of cation-pi interactions, desolvation of the epsilon-methylated ammonium groups, a

209 ecules for methanol to give 1-MeOH, complete desolvation of the framework at 180 degrees C generated

210 Savidge propose a separate contribution from desolvation of the general base.

211 uch as water appears to be driven by initial desolvation of the guest with concomitant rearrangement

212 peptide dimer is determined by the favorable desolvation of the hydrophobic residues at the interface

213 ive activation entropies, suggesting partial desolvation of the interface in the transition state.

214 sult of the mutation, which required partial desolvation of the ions in order to permeate the pore.

215 The desolvation of the ions occurs on much faster time scale

216 ecific structural fluctuations contribute to desolvation of the ligand binding site in glycopeptide a

217 rable entropic contributions to binding from desolvation of the ligand; however, the overall entropy

218 ructure of the framework is maintained after desolvation of the material, resulting in the production

219 Desolvation of the MOF in two different solvents leads t

220 ice for desolvation of thiol anions than for desolvation of the more strongly solvated oxygen anions.

221 eases by more than 10(4)-fold, implying that desolvation of the N2 of G2099 accounts for the low wild

222 Taken together, the desolvation of the NO binding pocket through a change in

223 sition state and the requirement for partial desolvation of the nucleophile before it enters the tran

224 ess at the transition state and that partial desolvation of the nucleophile is part of the activation

225 he most remote attachment, costs for partial desolvation of the polar group next to the protein-solve

226 This contrasts with binding in rMUP where desolvation of the protein binding pocket makes a minor

227 ted to solvent-driven enthalpic effects from desolvation of the protein binding pocket.

228 a transition state that requires significant desolvation of the proton donor.

229 The shift term is attributed to partial desolvation of the radical cation in the product encount

230 plex due to the relatively large penalty for desolvation of the streptavidin binding site (specifical

231 analysis suggests that the decreased cost of desolvation of the substituted ammonium group significan

232 small activation enthalpy, owing to partial desolvation of the transition state.

233 , because of the smaller energetic price for desolvation of thiol anions than for desolvation of the

234 This model indicates that there is some desolvation of this domain upon binding and that hydroph

235 Desolvation of this material generates coordinatively un

236 earrangement of the helices to allow partial desolvation of this side-chain.

237 e chemical background, due to more efficient desolvation of, for example, solvent related clusters.

238 ent indicate that entropy-favorable ion-pair desolvation often provides the driving force for molecul

239 yclohexanone clathrates and their respective desolvation onset temperatures was identified.

240 n is disfavored, possibly due to unfavorable desolvation or electrostatic properties of the highly ch

241 protein packing and weakly unfavorable lipid desolvation, or solely by favorable lipid solvation on t

242 t of 12 parameters (six hydrogen bonds, five desolvation penalties and a water factor), we proceed to

243 fficient than tuning the XB acceptor, due to desolvation penalties in protic solvents, as shown for a

244 clude five hydrogen bond types, three atomic desolvation penalties, a favorable non-polar energy, and

245 is then if side-chain charges, due to their desolvation penalties, play a corresponding role in prot

246 imize their complementarity while minimizing desolvation penalties.

247 Coulombic attractions and the electrostatic desolvation penalty and between the mean energy change o

248 This water molecule mitigates the desolvation penalty and improves the interaction energy

249 n the second site contains Ni(2+), the large desolvation penalty associated with moving Ni(2+) from s

250 interaction, presumably reflecting a higher desolvation penalty associated with the completely burie

251 r Waals interactions with Trp166 and reduced desolvation penalty due to the N(7) methyl group.

252 Several studies have shown that the desolvation penalty for burying peptide groups is consid

253 to selectivity linked to differences in the desolvation penalty for the sodium versus chloride ions

254 st likely be attributed to a decrease in the desolvation penalty incurred upon folding as well as enh

255 tions, peptides and small molecules, and the desolvation penalty of protein-protein and protein-ligan

256 The methyl group both eliminates the desolvation penalty of the N(7) atom upon binding and cr

257 on the denatured state, a second removes the desolvation penalty paid by the charged residue, whereas

258 The aromatic rings, however, lessen the desolvation penalty that must be overcome for ligand bin

259 interactions compensate for the higher SQ(-) desolvation penalty, allowing both redox states to have

260 Due to the desolvation penalty, the structural motif with a stable

261 ular recognition is their exceptionally high desolvation penalty, which can equally reduce binding af

262 arged amino group and the corresponding high desolvation penalty.

263 likelihood that substrate juxtaposition and desolvation play prominent roles in their catalytic acti

264 the importance of the conditions used in the desolvation process for the preservation of the protein

265 batteries, which circumvent the sluggish ion-desolvation process found in typical lithium-ion batteri

266 sion of the electrospray droplet late in the desolvation process is a significant factor in determini

267 specific adducts in the gas phase, after the desolvation process is complete, offers a unique opportu

268 etal/organic cluster ions during the droplet desolvation process results in fewer metal ions availabl

269 al transitions that can occur during the ESI desolvation process.

270 ce attenuated effects upon weak bonds in the desolvation process.

271 t binding can be broken or formed during the desolvation process.

272 s the typical characteristics of hydrophobic desolvation processes, and detailed analysis of the temp

273 ing a novel slot shaped inlet that exhibited desolvation properties identical to the 0.58 mm i.d capi

274 Desolvation provides a bimodal porous structure Zn 3(BDC

275 Molecular dynamics simulations show that the desolvation rates of isotopes of Li(+), K(+), Rb(+), Ca(

276 ed that the ion funnel provided an effective desolvation region to aid the creation of gas-phase anal

277 s following activation (solvent exchange and desolvation), resulting in a substantial increase in sur

278 ing HPLC and ICP-MS equipped with a membrane desolvation sample introduction system as detector.

279 Simulations of desolvation showed that the local distortion of the liga

280 hese studies provide evidence for a critical desolvation step that is not present in most models of t

281 hin the solvent that further facilitates the desolvation step.

282 chain arrangements during the ionization and desolvation steps of the electrospray process, fueling t

283 on parameters (high cone gas flow, and a low desolvation temperature) did not result in degradation o

284 Upon desolvation, the emission band for the framework is shif

285 Upon desolvation, the structure undergoes a significant and r

286 Conventionally, the contribution of apolar desolvation to affinity is attributed to gain of entropy

287 rostatic docking of the cyt c(2) followed by desolvation to form short-range van der Waals contacts f

288 MS, which consisted of an eluent splitter, a desolvation unit, and the ICPMS built-in peristaltic pum

289 starting solution conditions and time after desolvation using collision induced activation (CIA), ti

290 Desolvation was addressed by using a novel slot shaped i

291 The importance of desolvation was also investigated by electrospraying at

292 Ion desolvation was associated with an energetic penalty tha

293 Desolvation was carried out at pH 9 and the volume of ad

294 timated for EMI(+) cation, showing a partial desolvation when cations were adsorbed in confined carbo

295 led by energetics associated with nucleobase desolvation, whereas the rate constant for the polymeriz

296 Furthermore, most of the interface desolvation (which contributes to the entropy of the sys

297 ls interactions), electrostatic effects, and desolvation, which are all important mechanisms by which

298 Ion desolvation with its concomitant H-bond strengthening ap

299 hic flow rate confirmed no compromise in ion desolvation with the increase in Q.

300 emissions during the final stages of analyte desolvation, with lower charge-carrier emission energies