ライフサイエンスコーパス: electrostatic potential

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

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

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

4 and membrane fusion are governed by bilayer electrostatic potential.

5 eorientation, which induces a local positive electrostatic potential.

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

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

8 B) equations and interactively visualize the electrostatic potential.

9 ue-residue interaction schemes with a shared electrostatic potential.

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

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

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

13 trolled reactions is often influenced by the electrostatic potential.

14 he phosphate groups respond to the protein's electrostatic potential.

15 is overall more reliable than the molecular electrostatic potential.

16 sed on the geometric description and surface electrostatic potentials.

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

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

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

20 Surprisingly, the electrostatic potential across the adsorbed polyelectrol

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 Throughout the NPC, we find a polarized electrostatic potential and a diffuse thermoreversible F

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

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

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

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

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

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

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

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

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

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

41 er ("stretched") in regions of high negative electrostatic potential and shorter ("scrunched") in reg

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

43 The surface electrostatic potential and the charge distribution rati

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

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

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

47 provided by theoretical calculations of the electrostatic potentials and electric fields at the site

48 ein, the spatially inhomogeneous interfacial electrostatic potentials and electric fields of GCC orga

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

50 structure of the surface and the interfacial electrostatic potentials and fields that govern PCET the

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

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

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

54 Comparative analysis of both electrostatic potentials and surface complementarity sug

55 frontier) orbital interactions and molecular electrostatic potentials (and/or partial charges) for th

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

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

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

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

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

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

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

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

64 ion, cumulant terms of all odd orders in the electrostatic potential are removed.

65 Changes in the electrostatic potential are then tracked via Stark shift

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

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

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

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

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

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

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

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

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

75 thods, showing that the mutation changes the electrostatic potential at the active site and reduces t

76 robe of the heterogeneity of the interfacial electrostatic potential at the alpha-Al(2)O(3)(0001)/H(2

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

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

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

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

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

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

83 Electrostatic potential at the surface of acidic or basi

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

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

86 Ideally, the ligand and protein electrostatic potentials at the protein-ligand interacti

87 riginating from octahedral sites produce low electrostatic potential barriers within the interlayer,

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

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

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

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

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

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

94 Electrostatic potential calculations gave structural ins

95 Electrostatic potential calculations indicate that the n

96 Molecular dynamics simulations and electrostatic potential calculations reveal very differe

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

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

99 Consequently, electrostatic potentials can modulate macromolecular fol

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

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

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

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

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

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

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

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

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

109 The changed electrostatic potential distribution in the CaM-binding

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

111 Electrostatic potential distribution on the surface of h

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 s, we directly quantify the magnitude of the electrostatic potential drop at the Pt/solution interfac

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

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

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

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

120 ly identical inner-spaces that differ in the electrostatic potential (EP) field that envelops them: o

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

122 onor ligands generate a cis-ligand-directing electrostatic potential (ESP) at the metal centre.

123 Molecular dynamics (MD) simulations and electrostatic potential (ESP) charge calculations were c

124 Inspecting protein and ligand electrostatic potential (ESP) surfaces in order to optim

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

126 orming docking simulation, following surface-electrostatic potential estimation in the predicted area

127 Electrostatic potentials evaluated from Poisson-Boltzman

128 The positive electrostatic potential facilitates the translocation of

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 w include 13 shape features and minor groove electrostatic potential for standard DNA and four shape

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

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

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

135 he dimer interface that create an attractive electrostatic potential funneling the zinc cations towar

136 iG(cw) interaction is driven by the positive electrostatic potential generated by FrdA and the negati

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

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

148 This produces changes in the electrostatic potential in the channel through the porta

149 (2+) in one catalytic site makes the surface electrostatic potential in the distal catalytic site mor

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

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

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

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

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

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

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

157 t work also identified other factors such as electrostatic potential in the vicinity of the active si

158 atalytic activity by increasing the positive electrostatic potential in the vicinity of the conserved

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

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

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

162 Fukui functions and molecular electrostatic potential indicate that reactions involvin

163 icate structure and the resultant changes in electrostatic potential influence the sorption of organi

164 Electrostatic potentials influence interactions among pr

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

166 The electrostatic potential inside the pores allows one to d

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

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

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

170 The DFT-calculated electrostatic potential is flat in both the LSMO and STO

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 g PA alongside partial charges and molecular electrostatic potentials, it is shown that an increase o

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

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

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

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

178 e of interaction closely correlates with its electrostatic potential map.

179 The application of atomistic electrostatic potential mapping of both sorbent and sorb

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

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

182 Analysis using electrostatic potential maps highlights that this differ

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

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

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

186 Electrostatic potential maps were compared for the TS an

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

188 the egress path suggest that protein surface electrostatic potential may play a role in the release m

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

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

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

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

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

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

195 on function, which is in turn related to the electrostatic potential of a two-dimensional material at

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

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

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

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

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

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

202 The maximum electrostatic potential of organocations computed with d

203 The maximum electrostatic potential of PFAS ions, computed using den

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

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

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

207 uch anion selectivity arises from a positive electrostatic potential of the central lumen rendered by

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

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

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

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

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

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

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

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

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

217 The calculated electrostatic potential of the protein reveals a putativ

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

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

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

221 The changes modified the electrostatic potential of the RRM leading to a greater

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

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

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

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

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

227 The difference in the surface electrostatic potentials of AfGDH and the catalytic doma

228 Electrostatic potentials of NRne and its homologs were f

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

230 ons of the interaction energies based on the electrostatic potentials of the carbonyl and arene surfa

231 The surface electrostatic potentials of these complexes lack promine

232 ts of a monotonic dependence of the built-in electrostatic potential on depth and continuity of the p

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

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

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

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

237 The electrostatic potential on the molecular surface is calc

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

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

240 The electrostatic potential on the solvent-accessible surfac

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

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

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

244 enerates a surface with intensified positive electrostatic potentials (PEP) for RNA binding and dimer

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

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

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

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

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

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

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

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

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

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

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

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

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

258 aterials like bond dissociation enthalpy and electrostatic potential sometimes give results that devi

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

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

261 dictors of reaction kinetics than calculated electrostatic potentials, suggesting utility in other co

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

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

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

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

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

267 has large molecular polarity and distinctive electrostatic potential surface.

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

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

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

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

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

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

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

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

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

277 Reversal of the local electrostatic potential then redirects prothrombinase to

278 nts that could not be described by the basic electrostatic potential theory or by assuming that sorba

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 omplemented with theoretical analysis of the electrostatic potential to establish how and why protons

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

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

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

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

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 nanostructures exhibit an optically induced electrostatic potential when illuminated with monochroma

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

293 tivity can be explained in terms of computed electrostatic potentials which are substantially differe

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