ライフサイエンスコーパス: desolvation

1 total electrostatic energies (Coulombic plus desolvation).

2 ordering temperature decreasing to 26 K upon desolvation.

3 of conformational relaxation during or after desolvation.

4 y destabilize higher oligomers due to higher desolvation.

5 be narrower, corresponding to more complete desolvation.

6 to confirm the dissociation of MSP prior to desolvation.

7 tically enhanced and stabilized upon further desolvation.

8 om-temperature mobility cell without induced desolvation.

9 rtant or the mechanism by which they promote desolvation.

10 "concurrent mechanism" of core collapse and desolvation.

11 omic level description of ligand and protein desolvation.

12 sting Nature optimizes binding by optimizing desolvation.

13 t into the mechanism of their ionization and desolvation.

14 ement with expectations based on hydrophobic desolvation.

15 oes pronounced framework phase transition on desolvation.

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

17 e decreasing the penalty for lipid headgroup desolvation.

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

19 otein folding, appear important for backbone desolvation.

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

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

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

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

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

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

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

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

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

29 constructed with monolithic resistive glass desolvation and drift regions.

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

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

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

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

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

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

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

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

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

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

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

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

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

43 ted to ground-state destabilization (GSD) by desolvation and more recently to GSD by electrostatic st

44 Desolvation and nebulization of the samples were support

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

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

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

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

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

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

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

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

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

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

55 at P2' can contribute a favorable entropy of desolvation, and (3) P1' substituents of certain sizes m

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

74 deoxyribose moieties and presumably reflect desolvation at the nonpolar interface of protein and DNA

75 This posttransition state desolvation barrier cannot be observed through tradition

76 spect to the contact configurations; (2) the desolvation barrier increases monotonically with respect

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

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

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

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

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

82 This desolvation can be directly correlated with a higher pro

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

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

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

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

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

88 always be explained by simple electrostatic desolvation considerations.

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

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

91 re favorable intermolecular interactions and desolvation contributions.

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

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

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

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

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

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

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

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

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

101 g is incomplete offset of ligand and protein desolvation due to poorly matched polar interactions.

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

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

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

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

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

107 Desolvation effects are large enough that they may be a

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

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

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

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

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

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

114 tions neglect the unfavourable electrostatic desolvation effects that result from the exclusion of hi

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

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

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

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

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

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

121 ore unfavorable balance of Coulomb and polar desolvation energies.

122 pensated by a decrease in the repulsive Born/desolvation energy as the peptide moves away from the me

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

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

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

126 binding energy that results from the loss of desolvation energy for 16-carbon substrates.

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

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

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

130 alance between electrostatic interaction and desolvation energy was captured.

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

132 Such a change would result in lower peptide desolvation energy, thereby promoting partitioning into

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

134 om water produces a nonmonotonic response in desolvation enthalpy.

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

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

137 n, the hydrophobic effect, and a short-range desolvation force.

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

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

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

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

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

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

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

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

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

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

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

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

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

151 The role of desolvation in protein binding kinetics is investigated

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

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

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

155 Although desolvation increases these rates by three orders of mag

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

157 The inclusion of the otherwise repulsive desolvation interaction also explains the lack of aggreg

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

159 Partial desolvation introduces a gating pressure associated with

160 Binding site desolvation is a poorly understood prerequisite to ligan

161 We find that partial desolvation is always an important effect, and it become

162 This pattern of desolvation is consistent with molecular dynamics simula

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

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

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

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

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

168 ations show that (i) the previously proposed desolvation mechanism is based on an improper reference

169 tally different than the frequently proposed desolvation mechanism.

170 es these rates by three orders of magnitude, desolvation-mediated association is still at least 100-f

171 and this analysis suggests that hydrophobic desolvation might underlie the observed negative enthalp

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 We find that partial desolvation, modeled by a short-range atomic contact pot

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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 ough the hydrophobic effect derived from the desolvation of paired Met171, Trp164, Tyr162, Tyr167, an

195 e the enthalpy deficit to -1.5 kcal/mol, and desolvation of peptide groups through partial burial in

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

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

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

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

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

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

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

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

204 Incomplete desolvation of the carboxylate in this orientation may a

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

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

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

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 The desolvation of the ions occurs on much faster time scale

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

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

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

218 Desolvation of the MOF in two different solvents leads t

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

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

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

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

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

224 for maximal deformation of the DNA, and for desolvation of the nucleotide bases that are partially u

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

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

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

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

232 uggesting that increased interactions and/or desolvation of these residues in the transition state fo

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

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

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

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

245 groups directly are subject to considerable desolvation penalties.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

260 arged amino group and the corresponding high desolvation penalty.

261 ty is often quite small because of the large desolvation penalty.

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

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

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

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

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

267 mutation results from an enhancement of the desolvation process that is an essential step in the agg

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

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

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

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

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

273 Desolvation provides a bimodal porous structure Zn 3(BDC

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

275 rationalized in terms of ligand and protein desolvation, rather than in terms of changes in the dire

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

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

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

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

280 hin the solvent that further facilitates the desolvation step.

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

282 ouse-fabricated high-efficiency nebulization-desolvation system.

283 II proceeds with a greater contribution from desolvation than does binding of either copper or cobalt

284 es, (ii) a term describing the electrostatic desolvation that occurs when charged groups are buried b

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

286 Upon desolvation, the structure undergoes a significant and r

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

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

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

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

291 Desolvation was addressed by using a novel slot shaped i

292 The importance of desolvation was also investigated by electrospraying at

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