ライフサイエンスコーパス: electrostatic potential

1 is overall more reliable than the molecular electrostatic potential.

2 and membrane fusion are governed by bilayer electrostatic potential.

3 eorientation, which induces a local positive electrostatic potential.

4 d a distal heme pocket with a relatively low electrostatic potential.

5 e site base and a nearby patch with positive electrostatic potential.

6 B) equations and interactively visualize the electrostatic potential.

7 istal heme pocket of Ctb exhibits a positive electrostatic potential.

8 th the metal charge-dependent changes in the electrostatic potential.

9 e end of -Ni-O rows and modifies their local electrostatic potential.

10 trolled reactions is often influenced by the electrostatic potential.

11 strate-binding cavity with a highly negative electrostatic potential.

12 e Dr RecA filament has an increased positive electrostatic potential.

13 h similar and dissimilar to HBD3 in terms of electrostatic potential.

14 antitating differences in HLA B-cell epitope electrostatic potential.

15 ce that enabled us to obtain the interfacial electrostatic potential.

16 sed on the geometric description and surface electrostatic potentials.

17 o do so was explained through differences in electrostatic potentials.

18 lent sulfur atoms have two areas of positive electrostatic potential, a consequence of the low-lying

19 ydrophobic acyl pocket, a localized negative electrostatic potential, a large open leaving group-acco

20 interactions based solely on the sign of the electrostatic potential above the face of an aromatic ri

21 Our findings indicate that the average electrostatic potential across the halogen ligands (the

22 oupled to the movement of charge against the electrostatic potential across the mitochondrial inner m

23 Quantitative assessment of epitope electrostatic potential allowed the impact of known amin

24 Finally, studies of the electrostatic potential allowed the mechanisms of the fo

25 Changes in electrostatic potential along the reaction path revealed

26 Electrostatic potentials along the ribosomal exit tunnel

27 Significantly, electrostatic potential analyses reveal that this putati

28 As seen through its charge distribution and electrostatic potential analyses, the negative charge on

29 This mechanism was supported by electrostatic potential analysis and thermodynamic inves

30 Here we map both the electrostatic potential and accessibilities along the le

31 tion of large systems without truncating the electrostatic potential and achieves the high resolution

32 rigid coaxial conformation that has stronger electrostatic potential and association with counterions

33 ion was achieved on the basis of patch size, electrostatic potential and conservation.

34 -level details that dictate a nanoparticle's electrostatic potential and demonstrates the sensitivity

35 Second, salicylate influences the electrostatic potential and dielectric properties of the

36 is cluster significantly changes the surface electrostatic potential and diminishes dsRNA binding act

37 an electrostatic meter that will allow local electrostatic potential and energetics to be measured wi

38 Scalar fields, such as electrostatic potential and hydropathy, are smoothed to

39 boundary, an ion experiences fluctuations in electrostatic potential and in electric field whose magn

40 electrostatic energies and the corresponding electrostatic potential and ionic distributions.

41 After incorporating a Coulomb electrostatic potential and optimizing the solvation ref

42 residue accessibility, presence of pockets, electrostatic potential and others, was determined as a

43 PBEQ-Solver calculates (i) electrostatic potential and solvation free energy, (ii)

44 The surface electrostatic potential and the charge distribution rati

45 with structurally driven changes in both the electrostatic potential and the local electronic structu

46 PLC activity was found to depend upon the electrostatic potential and the stored curvature elastic

47 he local/global geometry, alterations in the electrostatic potential and, as the result of both, modi

48 By mapping electrostatic potentials and electric fields using off-a

49 It stems from the analysis of molecular electrostatic potentials and introduces a label, which h

50 teractions were computationally studied with electrostatic potentials and molecular orbital analysis.

51 Furthermore, analysis of the electrostatic potentials and salt bridge interactions be

52 Comparative analysis of both electrostatic potentials and surface complementarity sug

53 examined by a combination of computational (electrostatic potential) and empirical (sigmam and sigma

54 ane (bending rigidity and surface and dipole electrostatic potentials) and the susceptibility of red

55 properties (hydrophobicity, charge density, electrostatic potential, and so on) at specific location

56 ive of the type of metal center, the surface electrostatic potential, and the nature of the protein-S

57 n additional conserved patch with a positive electrostatic potential, and we demonstrate that the com

58 hibits an evolutionarily conserved, positive electrostatic potential, and we demonstrate that the NTD

59 f protonic current is turned on or off by an electrostatic potential applied to a gate electrode.

60 Atomic charges and features of the electrostatic potential are discussed.

61 active site as well as increase the positive electrostatic potential around and within the active sit

62 can be promoted by reducing the net negative electrostatic potential around phosphates on one face of

63 D conformation and subsequent changes in the electrostatic potential around the active site during qu

64 sidue, optimized spatial distribution of the electrostatic potential around the SMS with respect to s

65 y inhomogeneous electrical current paths and electrostatic potential associated with the structural d

66 Similarly, changes in the electrostatic potential at a point above the center of a

67 Calculations show that the molecular electrostatic potential at Cys195 differs between the su

68 retical and experimental reactivity indexes: electrostatic potential at nuclei (EPN), Hirshfeld and N

69 Em measures the correlation of surface electrostatic potential at protein interiors.

70 Quantitative comparison of surface electrostatic potential at the carboxyl terminal of the

71 H3, -(CH2)2CH3, or -(CH2)3CH3] in gating the electrostatic potential at the interface between the 6-m

72 mechanism arising from the divergence of the electrostatic potential at the LAO surface.

73 evious surface maps imply uniformly negative electrostatic potential at the major groove of G.U wobbl

74 ts RSV MA-membrane association by making the electrostatic potential at the membrane surface more neg

75 contributions and extract estimates for the electrostatic potential at the position of protonation.

76 Electrostatic potential at the surface of acidic or basi

77 chalcogen bond donor ability and calculated electrostatic potential at the tellurium center.

78 propose a model whereby the highly positive electrostatic potential at the tip of the SSCAP complex

79 in the ligand-free state has mainly positive electrostatic potential attractive to the negatively cha

80 identify regions of evolutionarily conserved electrostatic potential based on 24 homologues of comple

81 dingly, reduced ionic strength increased the electrostatic potential between the epithelium and the p

82 ntitatively by considering the effect of the electrostatic potential (between the charge and the embe

83 rations of surface charge distribution (i.e. electrostatic potential), binding pocket size, and the l

84 dout through recognition of the minor-groove electrostatic potential by lysine.

85 The best correlation is found with electrostatic potential calculated from uniform charge d

86 ates was rationalized by the analysis of the electrostatic potentials calculated at the TPSSh/6-311G(

87 mbined with proteolysis analyses and surface electrostatic potential calculation around residue N448

88 Electrostatic potential calculations gave structural ins

89 Electrostatic potential calculations indicate that the n

90 Molecular dynamics simulations and electrostatic potential calculations reveal very differe

91 ulfate ions interacting with the surface and electrostatic potential calculations strongly suggest a

92 Electrostatic potential calculations suggest that a high

93 differing acidities are interpreted through electrostatic potential calculations.

94 ge that even molecules with wildly different electrostatic potentials can exhibit similar attractions

95 Consequently, electrostatic potentials can modulate macromolecular fol

96 together with an analysis of protein-ligand electrostatic potential complementarity allowed us to si

97 Electrostatic potentials computed using a hybrid boundar

98 lical HEAT repeats, which emanate a positive electrostatic potential, consistent with a charge-based

99 x and the wing residues show strong positive electrostatic potential, consistent with their roles in

100 he solvent-accessible surface as well as iso-electrostatic potential contours using a novel online vi

101 istance of at least 12 A, consistent with an electrostatic potential-dependent shifting of the amide

102 The electrostatic potential depends on (i) the diameter of t

103 trogen receptor is discussed in terms of the electrostatic potential derived from the electron densit

104 llowing attributes: van der Waals potential, electrostatic potential, desolvation and surface conserv

105 Our expectation was that the net electrostatic potential difference between the two chamb

106 two opposite surfaces separated with a small electrostatic potential difference.

107 y explained, thus providing insight into the electrostatic potential distribution across a semiconduc

108 The changed electrostatic potential distribution in the CaM-binding

109 DNA may be due to the very unique charge and electrostatic potential distribution of these TBPs, whic

110 Electrostatic potential distribution on the surface of h

111 DFT calculations of the electrostatic potential distributions for the compounds

112 modeling indicates the molecular shapes and electrostatic potential distributions of these agonists

113 emonstrate that the nanowire heterostructure electrostatic potential diverges more rapidly as a funct

114 The redistribution of the electrostatic potential draws two domains of the protein

115 Importantly, our analysis includes the electrostatic potential due to the Donnan equilibrium, w

116 d, in some cases, qualitative changes in the electrostatic potential during the catalytic reaction.

117 lication of external stimulus in the form of electrostatic potential/electric field, is investigated

118 c calculations were employed to evaluate the electrostatic potential, energies, and protonation state

119 led us to re-parameterize hydrogen bond and electrostatic potential energy functions.

120 conserved pore-lining amino acids has on the electrostatic potential energy profiles.

121 coordinating amino acids, and calculated the electrostatic potential energy profiles.

122 e correlation between minor-groove width and electrostatic potential (EP).

123 The electron density and the electrostatic potential (ESP) distributions of estrone h

124 ing, and molecular properties, including the electrostatic potential (ESP), are reported and discusse

125 Electrostatic potentials evaluated from Poisson-Boltzman

126 This occurs because of the net positive electrostatic potential exerted by the CBPQT(4+) ring, w

127 The positive electrostatic potential facilitates the translocation of

128 e necessary for estrogenic activity, and the electrostatic potential features are also discussed.

129 rms of similarity or generating ensembles of electrostatic potential files for a library of mutants t

130 sson-Boltzmann Solver to generate grid-based electrostatic potential files for protein structures pro

131 Other properties such as the electrostatic potential fit seamlessly into the same fra

132 Based on the calculation of electrostatic potentials for the free and bound species

133 and monolayer techniques and calculated the electrostatic potentials for the PX domain in the absenc

134 lycrystalline disorder and the variations in electrostatic potential found for smaller crystals suppr

135 measures of deviations of the environmental electrostatic potential from a simple linear dielectric

136 relation, because of a spillover of negative electrostatic potential from the basal surface onto the

137 nitrogen atom is due to the highly negative electrostatic potential generated by the oxygen atoms in

138 hi Gaussian dielectric function to calculate electrostatic potentials generated by charges of biomole

139 d that Arg-9 peptides, in the presence of an electrostatic potential gradient, induce ionic currents

140 This electrostatic potential has also been quantified using t

141 Complementarity, in terms of both shape and electrostatic potential, has been quantitatively estimat

142 logical bond orders, atomic charges, and the electrostatic potential have been characterized and used

143 molecules are oriented preferentially by the electrostatic potential imposed by the phospholipids and

144 The electrostatic potential in 3-dimensional space encompass

145 The positive electrostatic potential in Omp32 results in about two ch

146 ment activation, we investigated the role of electrostatic potential in predicting functional activit

147 he phosphodiester backbone to focus negative electrostatic potential in specific regions.

148 we examine the effect of increased positive electrostatic potential in the active site upon the cata

149 tuations at the metal center in changing the electrostatic potential in the active site, thereby infl

150 (2+) in one catalytic site makes the surface electrostatic potential in the distal catalytic site mor

151 the presence of an unusually strong positive electrostatic potential in the lumen of AAC that appears

152 ions--primarily due to the change in surface electrostatic potential in the mutant protein.

153 The difference in the electrostatic potential in the presence and absence of g

154 e most important actor in the control of the electrostatic potential in the QB site of the dark-state

155 side chains contribute significantly to the electrostatic potential in the redox site region.

156 ar modifications that increased the positive electrostatic potential in the region between the fenchy

157 ecessary for DNA-binding and (ii) a positive electrostatic potential in the region of the binding reg

158 The electrostatic potential in the secondary quinone (QB) bi

159 idines has a marked effect on the calculated electrostatic potential in the vicinity of P2, raising t

160 latter affects the long-range forces such as electrostatic potentials in a subtle way without disturb

161 quantitatively comparing sets of grid-based electrostatic potentials in terms of similarity or gener

162 e findings clearly confirm the importance of electrostatic potentials in the interaction of thaumatin

163 Predictions of the surface electrostatic potential indicate that phocid seal leptin

164 Fukui functions and molecular electrostatic potential indicate that reactions involvin

165 Electrostatic potentials influence interactions among pr

166 inspection of the structure showed negative electrostatic potential inside hole "a" was diminished b

167 a fairly large (more negative than -100 mV) electrostatic potential inside the cavity, and they also

168 lthough both substrates introduce a positive electrostatic potential into the distal heme pocket.

169 lds, paying attention to the behavior of the electrostatic potential, ion density, ion currents, and

170 to detect local variations in DNA shape and electrostatic potential is a general mechanism that enab

171 We provide evidence that the positive electrostatic potential is likely a common attribute amo

172 ferent conformations can indeed modulate the electrostatic potential isosurfaces of the whole p53-DNA

173 ons due to the partial decoration causes the electrostatic potential lower in the decorated graphene

174 From the spin density and electrostatic potential map for the cation radical, a pi

175 An electrostatic potential map reveals a 'hot spot' at the

176 structure can be represented in a molecular electrostatic potential map to guide the design of inhib

177 Large and systematic differences within electrostatic potential maps and pairwise residue-to-res

178 are powerful inhibitors, and their molecular electrostatic potential maps closely resemble that of th

179 This is consistent with electrostatic potential maps for bacterial homologues of

180 Furthermore, the electrostatic potential maps of 3, 4, and 5b indicate an

181 In the electrostatic potential maps of the free ligands, a high

182 The analysis of the electrostatic potential maps of the protein suggested th

183 The dipole moments and electrostatic potential maps of the structures were gene

184 Electrostatic potential maps were compared for the TS an

185 Based on computed electrostatic potential maps, it also is proposed that a

186 oltage curve of alpha-hemolysin and a set of electrostatic potential maps.

187 Electrostatic potential minimum (V(min)) at the carbene

188 substituents, measured in terms of molecular electrostatic potential minimum, observed at the carbene

189 We found that the electrostatic potential near the ligands' terminal subst

190 ons show a large region of strongly positive electrostatic potential near the N-terminal that can ori

191 e chain or substrate cation and the negative electrostatic potential of a pi system on the face of an

192 n of building blocks capable to modulate the electrostatic potential of a protein in specific locatio

193 on of substituents substantially affects the electrostatic potential of aromatic rings.

194 to CD8alphaalpha in size, shape, and surface electrostatic potential of complementarity-determining r

195 in the tunneling conductance and mapped the electrostatic potential of graphene by measuring spatial

196 pproach to quantitate differences in surface electrostatic potential of HLA B-cell epitopes and appli

197 shown that qualitative assessment of surface electrostatic potential of HLA class I molecules helps e

198 ternate-calix[4]arene scaffold and molecular electrostatic potential of its surface.

199 The surface electrostatic potential of mu3A is less basic than that

200 The maximum electrostatic potential of organocations computed with d

201 Importantly, the surface electrostatic potential of ribosomal proteins from all o

202 ia virus protein confirmed that changing the electrostatic potential of specific regions of the molec

203 The size and negative electrostatic potential of the 24 B-type channels sugges

204 on solvent-polymer interactions, and not the electrostatic potential of the backbone interacting with

205 The calculated electrostatic potential of the cluster reveals that in t

206 mbrane helices 8 and 9, which influences the electrostatic potential of the crucial Na(+)-coordinatin

207 uggested that the R753Q mutation changes the electrostatic potential of the DD loop and results in a

208 minor grooves strongly enhance the negative electrostatic potential of the DNA.

209 is also fast and is partly controlled by the electrostatic potential of the enzyme.

210 rsubunit interface in the CTD also alter the electrostatic potential of the inner cytoplasmic cavity.

211 epends on the peptide-induced changes in the electrostatic potential of the lipid bilayer surface and

212 rate binding of GlpT, driven by the positive electrostatic potential of the lumen.

213 ing indicated that this mutation changes the electrostatic potential of the mutated region of DP, pos

214 The calculated electrostatic potential of the protein reveals a putativ

215 altered hydrogen bond formation and surface electrostatic potential of the protein.

216 The E624K substitution altered the electrostatic potential of the region surrounding the me

217 y contacts by favorably interacting with the electrostatic potential of the RNA, giving rise to an "i

218 ir influence via the electrolyte gate on the electrostatic potential of the solution, as described by

219 in the binding pocket and differences in the electrostatic potential of the two AM receptors.

220 rsus NPP3 could be explained in terms of the electrostatic potential of the two proteins that of NPP1

221 are similar in the size, shape, and surface electrostatic potential of their pMHCI-binding regions,

222 rm correlations between the overall positive electrostatic potential of VCP/SPICE with binding and ac

223 egatively charged chelates indicate negative electrostatic potentials of -25 mV in the channel, measu

224 y charged C-terminus can bridge the positive electrostatic potentials of adjacent subunits.

225 Electrostatic potentials of NRne and its homologs were f

226 licing, we have calculated surface areas and electrostatic potentials of psi-modified and unmodified

227 he first time, a detailed description of the electrostatic potentials of the actinyl tetrahalide dian

228 The surface electrostatic potentials of these complexes lack promine

229 nation of Phe401, which reduces the negative electrostatic potential on the aromatic face, caused a m

230 ng from Pt, it is demonstrated that negative electrostatic potential on the aromatic ring is the prer

231 othetical model of LJM11 suggests a positive electrostatic potential on the face containing entry to

232 signed to systematically reduce the negative electrostatic potential on the face of the aromatic ring

233 The electrostatic potential on the molecular surface is calc

234 a negatively charged group with the positive electrostatic potential on the ring edge of an aromatic

235 ers can interactively inspect the calculated electrostatic potential on the solvent-accessible surfac

236 The electrostatic potential on the solvent-accessible surfac

237 A patch of positive electrostatic potential on the surface of Arf1.GDP is id

238 atomic charge distributions and plots of the electrostatic potential on the surface of spheres center

239 xperiments that demonstrate the influence of electrostatic potential on the thrombin/aptamer complex,

240 virial coefficients, as well as by modeling electrostatic potentials on the protein's surface.

241 site tyrosine functions by imposing a static electrostatic potential onto the carbonyl bond.

242 is complementary to the distribution of the electrostatic potential produced by the ligand itself.

243 e bottom of the SAM, we map the shape of the electrostatic potential profile across the molecules and

244 ng other things, we use the model to map the electrostatic potential profile in EGaIn-based SAM junct

245 In addition, the electrostatic potential profile was shown to potentially

246 Although salt-bridge patterns and electrostatic potential profiles are well-defined and di

247 y limited to surface features such as unique electrostatic potential profiles.

248 equence information and represent charge and electrostatic potential properties on the protein surfac

249 Remarkably, quantitative differences in electrostatic potential reflected known patterns of sero

250 ich corresponds to a >210 mV increase in the electrostatic potential relative to the wild-type RC.

251 a polarity mismatch causes local, diverging electrostatic potentials requiring charge compensation a

252 latively modest alterations in the molecular electrostatic potentials results in disfavored Coulombic

253 DFT calculation of the electrostatic potential revealed that the metalated pill

254 , covering over 200 ns and including biasing electrostatic potentials, show that MscS restrained to t

255 Modeling of solvent-exposed surface electrostatic potentials showed that sialic acid imparts

256 nal approach, where the focus was on finding electrostatic potential similarities to TXA.

257 nterfacial valence mismatch to influence the electrostatic potential step across the interface, which

258 to each histone chain so as to reproduce the electrostatic potential, structure, and dynamics of the

259 , along with calculations of protein surface electrostatic potential, suggests the possible involveme

260 an exclusive ftf stacking was not observed, electrostatic potential surface (EPS) calculations with

261 We highlight a striking feature of the electrostatic potential surface in CsgE structure and pr

262 The calculation of the electrostatic potential surface maps of the indenoisoqui

263 recedented mechanism uses Arg69 to probe the electrostatic potential surface of O(6)-alkylguanine, as

264 mutagenesis experiments show that a negative electrostatic potential surface patch (EPSP) on ASC_PYD,

265 has large molecular polarity and distinctive electrostatic potential surface.

266 Our results, based on molecular electrostatic potential surfaces and positive charge att

267 a values, NICS aromaticity calculations, and electrostatic potential surfaces revealed a unique isoel

268 ave been applied to quantitatively model the electrostatic potential surrounding nucleic acids and th

269 ]rotaxane molecules in solution and (ii) the electrostatic potential surrounding the MNPs.

270 ifts can be attributed to an increase in the electrostatic potential surrounding the MNPs.

271 culations further indicate that the positive electrostatic potential surrounding the OAA carbonyl wit

272 tions by use of an effective or restructured electrostatic potential that accounts for effects of the

273 ture develops small pockets of very negative electrostatic potential that are more accessible to the

274 bstantial systematic errors in the predicted electrostatic potential that can arise when dielectric s

275 agents provide a crude measure of a positive electrostatic potential that may be due to R334 and othe

276 previously unobserved nanoscale steps of the electrostatic potential that naturally occur at ferroele

277 Molecular modeling predicted changes in electrostatic potential that would be expected to reduce

278 Reversal of the local electrostatic potential then redirects prothrombinase to

279 are very different in structure, shape, and electrostatic potential, they were able to fit in the sa

280 t on its ionization state and, therefore, on electrostatic potential through changes in nitroxide mag

281 onic ground state and by perturbation of the electrostatic potential through point mutations, loop en

282 troms3) is complementary in size, shape, and electrostatic potential to chloroform (74.9 angstroms3).

283 s and mutations, on spatial distributions of electrostatic potential to identify perturbation resista

284 distinct widening have similar major groove electrostatic potentials to their canonical counterparts

285 trend appears rooted in the conformation and electrostatic potential topology of each molecule, but d

286 ject to both a magnetic field and a periodic electrostatic potential, two-dimensional systems of elec

287 to visualize the structure and corresponding electrostatic potential via Jmol implementation.

288 Minimized molecular electrostatic potential (Vmin) is shown to be an effecti

289 of sigma-holes, i.e., maxima in the surface electrostatic potential (VS,max), due to the overlap of

290 rting from a careful analysis of the surface electrostatic potentials, we have designed new mutants o

291 By calculating local electrostatic potentials, we show that the long range Co

292 nanostructures exhibit an optically induced electrostatic potential when illuminated with monochroma

293 endophilin can select for both curvature and electrostatic potential when interacting with membranes,

294 s protons across the membrane to maintain an electrostatic potential, which is in turn used to drive

295 nstrate variable spatial distribution of the electrostatic potentials, which suggests dynamic binding

296 lue of its phenolic group monitors the local electrostatic potential with high sensitivity.

297 Our results suggest that electrostatic potentials with spatial variations on the

298 latter effect may further lead to an altered electrostatic potential within the active site.

299 The electrostatic potential within the pore, which arises fr

300 The electrostatic potentials within the pore of the nicotini