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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
22 oupled to the movement of charge against the electrostatic potential across the mitochondrial inner m
28 As seen through its charge distribution and electrostatic potential analyses, the negative charge on
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
34 -level details that dictate a nanoparticle's electrostatic potential and demonstrates the sensitivity
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
39 boundary, an ion experiences fluctuations in electrostatic potential and in electric field whose magn
42 residue accessibility, presence of pockets, electrostatic potential and others, was determined as a
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
50 teractions were computationally studied with electrostatic potentials and molecular orbital analysis.
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.
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
68 retical and experimental reactivity indexes: electrostatic potential at nuclei (EPN), Hirshfeld and N
71 H3, -(CH2)2CH3, or -(CH2)3CH3] in gating the electrostatic potential at the interface between the 6-m
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.
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
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
91 ulfate ions interacting with the surface and electrostatic potential calculations strongly suggest a
94 ge that even molecules with wildly different electrostatic potentials can exhibit similar attractions
96 together with an analysis of protein-ligand electrostatic potential complementarity allowed us to si
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
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
107 y explained, thus providing insight into the electrostatic potential distribution across a semiconduc
109 DNA may be due to the very unique charge and electrostatic potential distribution of these TBPs, whic
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
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
124 ing, and molecular properties, including the electrostatic potential (ESP), are reported and discusse
126 This occurs because of the net positive electrostatic potential exerted by the CBPQT(4+) ring, w
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
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
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
146 ment activation, we investigated the role of electrostatic potential in predicting functional activit
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
154 e most important actor in the control of the electrostatic potential in the QB site of the dark-state
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
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
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
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
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
188 substituents, measured in terms of molecular electrostatic potential minimum, observed at the carbene
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
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
202 ia virus protein confirmed that changing the electrostatic potential of specific regions of the molec
204 on solvent-polymer interactions, and not the electrostatic potential of the backbone interacting with
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
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
213 ing indicated that this mutation changes the electrostatic potential of the mutated region of DP, pos
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
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
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
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
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
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,
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
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
254 , covering over 200 ns and including biasing electrostatic potentials, show that MscS restrained to t
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
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,
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
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
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
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
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
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