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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
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

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