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1 total free energy change is only 40% of the experimental value.
2 e force near 40 pN that agreed well with the experimental value.
3 oline micelles is in good agreement with the experimental value.
4 The estimated gating tension is close to the experimental value.
5 sfactory agreement with the 0.63 +/- 0.05 eV experimental value.
6 icted K(i) value is in close accord with the experimental value.
7 ture agrees very well (within 2.4%) with the experimental value.
8 e fits better than the FEP difference to the experimental value.
9 in perfect agreement with the corresponding experimental value.
10 ely correct with one closely reproducing the experimental value.
11 50% improvement over any previously reported experimental value.
12 which is within an order of magnitude of the experimental value.
13 to that of the native residue as well as the experimental value.
14 d most probable distance within 0.5 A of the experimental value.
15 charge separation is 10-fold longer than the experimental value.
16 , the homolysis of I2k, agreed well with the experimental value.
17 enantioselectivity is in good agreement with experimental values.
18 olecular dynamics simulation data agree with experimental values.
19 f singlet relaxation rates are compared with experimental values.
20 es, provide J values that correlate with the experimental values.
21 nding sites at 133 K are obtained from these experimental values.
22 d from these simulations agree well with the experimental values.
23 simulations exhibit mixed agreement with the experimental values.
24 protein backbone is needed to reproduce the experimental values.
25 no)ethane) with N(3)Me compare well with the experimental values.
26 are in good agreement with the corresponding experimental values.
27 l theory (DFT) show very good agreement with experimental values.
28 9 kcal/mol relative to previously determined experimental values.
29 ing-closure step are not consistent with the experimental values.
30 ter reactions are in good agreement with the experimental values.
31 1 (-10.9 K), in very good agreement with the experimental values.
32 et of test compounds was consistent with the experimental values.
33 energies agree quantitatively with observed experimental values.
34 riment, are in good agreement with available experimental values.
35 mediate state are in good agreement with the experimental values.
36 rs led to distributions that agreed with the experimental values.
37 aptured, and the results are consistent with experimental values.
38 edictions and can be constrained to fit with experimental values.
39 ergies have been compared with the available experimental values.
40 ccurs at a critical c0 that agrees well with experimental values.
41 are reasonably correlated with the available experimental values.
42 The results are in good agreement with experimental values.
43 y triple-zeta basis set are within 1% of the experimental values.
44 ggesting a need for a redetermination of the experimental values.
45 l F) interactions with geometries similar to experimental values.
46 values agree well with previously published experimental values.
47 ions in water and TtCM are comparable to the experimental values.
48 s on the rupture levels to better compare to experimental values.
49 mical shifts are in excellent agreement with experimental values.
50 entials are reproduced very well compared to experimental values.
51 also showed a good correlation (R=0.83) with experimental values.
52 ielectric constant of 45 agree well with the experimental values.
53 erived and for which it should not reproduce experimental values.
54 lectronic structure correlate very well with experimental values.
55 training and test sets agrees well with the experimental values.
56 both approaches are in good accord with the experimental values.
57 onation factors were compared with published experimental values.
58 to within 1.0 kcal/mol (1 kcal = 4.18 kJ) of experimental values.
59 ratios which are in very good agreement with experimental values.
60 barriers are in very good agreement with the experimental values.
61 needed to meter drops compare well with the experimental values.
62 uare deviation of 0.5 between calculated and experimental values.
63 for Arenicola Hb, in good agreement with the experimental values.
64 d denatured states of GCN4-lz agree with the experimental values.
65 tially higher than the only earlier reported experimental values.
66 also result in predictions which agree with experimental values.
67 = 45-60 Hz) are in reasonable agreement with experimental values.
68 the expression is in good agreement with the experimental values.
69 provide delta values in good agreement with experimental values.
70 O)LA are calculated within 1 kcal/mol of the experimental values.
71 re one order of magnitude lower than typical experimental values.
72 tributions that differed by 0.14 compared to experimental values.
73 LAVA-P-3D, that provides MPCs close to their experimental values.
74 energy barriers for 1 reasonably agree with experimental values.
75 ulations are in good agreement with those of experimental values.
76 g a good agreement between the predicted and experimental values.
77 ture, but ECD calculations did not match the experimental values.
78 Both rates are in agreement with reported experimental values.
79 insertion potentials in fair agreement with experimental values.
80 re within a factor of 5 of the corresponding experimental values.
81 We compare these calculated parameters with experimental values.
82 ansion and conductivity that exactly satisfy experimental values.
83 time constants are found to match well with experimental values.
84 ctural parameters are highly consistent with experimental values.
85 ry (3)H, and primary (15)N KIEs close to the experimental values.
86 ted permeability coefficients are similar to experimental values.
87 e conformer whose calculated BIE's match the experimental values.
88 ls and compared the calculated data with the experimental values.
89 ot mean-square deviation (RMSD) of 0.83 from experimental values (0.68 after discounting 11 predictio
90 ductivity, as highlighted by contrasting the experimental values (~1.3 W/mK) to those predicted by Kl
91 d 12 C to 13 C isotope shift (alphaC = 0.2); experimental values: 19 K, -7 K, and 0.3, respectively.
94 to predict a free energy of binding close to experimental values after correcting for possible drawba
96 h high-level G3 theory calculations, and the experimental values along with G3 predictions for bicycl
97 meter were found to be in agreement with the experimental value and indicated that the major contribu
98 ations provided excellent agreement with the experimental values and established a molecular ruler to
99 conditions has been constructed using these experimental values and in vivo concentrations of substr
101 ling relationship was obtained between these experimental values and values obtained from DFT calcula
102 redicted chemical shifts for 1H and 13C with experimental values and with predictions of commercially
103 reveal a direct bandgap, consistent with the experimental value, and relatively flat band edges deriv
104 ean absolute error of 0.87 kcal/mol from the experimental values, and comparison of the calculated an
111 lculated from the REMD trajectories to their experimental values, as determined by NMR, indicates tha
112 al Q(B)/Q(B)(-) -10 mV in agreement with the experimental values (assuming a solution ubiquinone E(m)
113 folding times quantitatively agree with the experimental values at 37 degrees C extrapolated to 0 M
114 ts match in a point-to-point comparison with experimental values (average relative standard deviation
115 The modeled [Cu2+] could be fitted to the experimental values better after the conditional stabili
116 ted diastereoselectivities were close to the experimental values but did not reproduce the relative s
118 tein binding (% bound) on a data set of 1008 experimental values, carefully screened from publicly av
119 uration providing optimal docking equals the experimental value delta H++ = 13 kJ/mol for the rearran
120 ree energy (deltadeltaG(calculated)) and the experimental values (deltadeltaG(observed)) for all but
121 tivation enthalpy are in good agreement with experimental values [DeltaH(double dagger) = 3.2(5) kcal
122 e good agreement between the theoretical and experimental value demonstrates that FM is a most powerf
123 ies predicted by the model are comparable to experimental values, demonstrating the capacity of the m
124 rption are used to assess the reliability of experimental values derived from fitting isotherms or fr
128 here to predict (18)O KIEs for comparison to experimental values determined using an established comp
129 wo effects into account, the theoretical and experimental values E(T) and -dE(T)/d(T) values agree ra
130 a comparison of Born model predictions with experimental values (e.g., transfer free energies and pK
131 ynamic stability of the loop agrees with the experimental value, even though the thermodynamic model
132 mputational methods were used to corroborate experimental values, examine inherent defects in the fra
135 ed for Zr-sod-ZMOF-1 is the highest reported experimental value for zeolite-like MOFs based on MBBs a
136 lated within an error of 1.6 kcal/mol of the experimental values for 112 mutations at the TEM-1.BLIP
137 icted retention times were within 0.5 min of experimental values for 12 out of 15 blind test compound
138 step in our validation was a comparison with experimental values for 22 complex, multifunctional chem
139 values, and comparison of the calculated and experimental values for a set of 30 SHV-1/BLIP complexes
140 basis of additivity show good agreement with experimental values for almost half of the peptides, ind
141 are found to be significantly lower than the experimental values for chromatographic silica surfaces.
142 ments and analysis, providing the first such experimental values for Cu(+) binding to a protein.
147 rate constants within a factor of 2 from the experimental values for HO* reactions and molecular oxyg
148 A for PEO and 3.8 A for PEG; agreement with experimental values for hydrodynamic radii of comparably
149 isaccharide were in close agreement with the experimental values for lactose, lactulose, lacto-N-bios
150 dW-DF-C09 provides a superior description of experimental values for lattice constants, polarization
151 agreement is obtained between simulated and experimental values for NMR order parameters and for dyn
156 ent surface agree almost quantitatively with experimental values for the closely related methyl 4-deo
157 as-phase photoelectron spectroscopy provides experimental values for the energies of ionizations from
158 -epoxide correlated much more closely to the experimental values for the major epoxidation product th
159 her these spectroscopic measurements provide experimental values for the one- and two-electron energi
160 As for many biological systems, there are no experimental values for the parameters in our model, and
164 Under optimum conditions the corresponding experimental values for TPC and antioxidant activity wer
165 arison of the calculated reaction rates with experimental values for wild-type and mutant forms of mo
166 e only pathway having a KIE that matches the experimental values, for the reactions with DHA and Xan
167 n of thermal denaturation experiments, these experimental values form the framework of a quantitative
168 orter (but within experimental error) of the experimental value found in the X-ray crystal structure
169 lar dynamics simulations are consistent with experimental values from electrophysiology and suggest t
170 ed (15)N CSA orientations with the available experimental values from single-crystal and powder studi
171 eF(n)() fluorides are less negative than the experimental values from the equilibrium measurements by
173 ndependent of electrode radius; departure of experimental values from the straight-line plot is a dia
175 better agreement between the calculated and experimental values; however, the use of zwitterionic pe
176 is typically about 10-fold smaller than the experimental value (i.e., a difference of about 1.5 kcal
177 re employed for the three matrixes providing experimental values in agreement with the certified valu
178 ree energy changes were compared with actual experimental values in order to determine how the fit of
179 well the calculated J-couplings matched the experimental values in saccharides bearing an ionizable
180 rate (3.0 kcal/mol) mean deviations from the experimental values indicating for the field of hydrogen
181 imately 2 micros at the folding temperature (experimental value is 6 micros); the Go model folds 50 t
182 urface (urea); for anionic surface (GB), the experimental value is approximately 70% of the structura
189 which is larger but of the same order as the experimental values measured for OHBDI in solution: 270
190 square deviations within 0.3 pH unit of the experimental values measured for turkey ovomucoid third
191 een the true values of whey addition and the experimental values obtained by this technique was 0.973
192 ructures are in excellent agreement with the experimental values obtained for the three peptides.
193 s that are not distorted by small samples of experimental values obtained from analytical studies.
194 d experimentally, but compare well with some experimental values obtained under rapid compression.
196 agreement between these predictions and the experimental values, obtained from a novel separation of
203 5 kcal/mol, in reasonable agreement with the experimental value of 18.5 kcal/mol derived from kcat of
211 n other proteins and a previously determined experimental value of chi 2.1 in fd to propose a detaile
212 binding peptide could be much less than the experimental value of ED(50) (concentration of added pep
213 nal cell death; (c) demonstrate the clinical/experimental value of screening collections of bioactive
217 e in the context of the WHH model, using the experimental value of the Maki parameter, require an eff
220 0.3 kcal/mol in water may be compared to the experimental values of 12.7 and 20.7 kcal/mol, respectiv
225 d to be 201.5 kcal/mol (CCSD(T)) compared to experimental values of between about 201 and 204 kcal/mo
226 the requirement that the theory produces the experimental values of bilayer thinning by gramicidin an
229 on between the theoretical calculations, the experimental values of energies, and the preferred confo
231 asize the difference between theoretical and experimental values of extinction coefficients, where th
232 cellent agreement between the calculated and experimental values of frequency and iron amplitude for
233 strength of bulk BiI3 are comparable to the experimental values of graphite, which indicates that th
234 sh polymer behavior, we demonstrate that the experimental values of internal tension are consistent w
236 sing QM methods; (4) matching calculated and experimental values of NMR parameters of diastereomers.
237 fraction curves and qualitatively reproduces experimental values of percentages of functional capilla
239 ing moderate hypoxemia (paO2=42 mmHg), using experimental values of red blood cell velocity measured
240 te predictions, which correspond well to the experimental values of several model peptides (including
243 lation between structure periodicity and the experimental values of the backbone residual dipolar cou
244 lations also predict with accuracy published experimental values of the diffusion coefficients of sup
245 resting-closed states is required to explain experimental values of the gating charge, thereby confir
246 re in generally good agreement, although the experimental values of the HETP tend to increase faster
250 s ca. 100 cm(-1) lower in frequency than the experimental value previously attributed to this band.
251 least 2 orders of magnitude higher than the experimental values previously reported for the conducta
252 ed rate constants are in fair agreement with experimental values, providing evidence for a mechanism
253 d, and good agreement between calculated and experimental values quantifying this cooperativity is ob
255 of tilt and rotation angles that satisfy the experimental values reasonably, suggesting that more exp
256 se activation parameters are reconciled with experimental values reported earlier for reactions start
258 theoretical results were compared with known experimental values required to electroporate Escherichi
259 ly assessed the contributions of dyes to the experimental values RG and RE For chemically denatured p
261 sulfoxide (DMSO) mixtures and find that the experimental values show good quantitative agreement wit
262 f these molecular systems were analyzed, and experimental values show the important role of the subst
263 etween the quantum chemical calculations and experimental values shows that the loss of CO groups fol
264 al analysis gave excellent correlations with experimental values, superior to Clog P predictions base
265 d with styrene match within the error of the experimental values, supporting the accuracy of the theo
266 arest neighbor parameters were closer to the experimental values than DeltaG degrees 37 values predic
267 d inhibitors produced overall better fits to experimental values than did those using the protonated
268 T geometries give much better agreement with experimental values than those computed using B3LYP/6-31
269 undergo stereoselective elimination but give experimental values that reflect their lack of regiosele
270 se large discrepancies between predicted and experimental values, these compounds were reanalyzed exp
271 7)O)A(iso) = -16.8 MHz) was derived from the experimental value to allow a quantitative determination
272 list of genes, enzymes, or metabolites with experimental values to be painted on a diagram of the fu
273 a direct fit of the simulated observables to experimental values to obtain diffusion coefficients.
277 After comparing the predicted Cq's with the experimental values, we conclude that the species presen
278 ring the calculated Seebeck coefficient with experimental values, we find that the low dopant solubil
280 diiron proteins and synthetic complexes, the experimental values were consistent with a dihydroxo bri
283 nd phenolic contents; however, in some cases experimental values were significantly lower than those
285 predictions generally improve agreement with experimental values when compared to predictions made fr
286 LVO theory have been found comparable to the experimental values when dimensionality of the materials
287 ctrostatic calculations agreed well with the experimental values when full account was taken of all p
288 in excellent agreement with well established experimental values when such values exist, and they pro
289 ing constants showed the best agreement with experimental values when the entire population-weighted
290 ed T(m) values are significantly higher than experimental values when there are strings of oppositely
291 igher than (electrophysiologically measured) experimental values, whereas results from 3d-PNP are alw
292 edicted isotope effects that approximate the experimental values, while the predicted isotope effects
295 equation with epsilon(m) = 4 reproduced the experimental values with good overall agreement, substit
296 accination and INH treatment we compared pre-experimental values with sequential samples for each ind
297 (n = 0, 2, 5, 10, and 20) and compares these experimental values with theoretical estimates from poly
298 ure are apparent, and the correlation of the experimental values with unscaled ab initio shielding ca
299 nd binding affinities within 1.5 kcal/mol of experimental values, with a remarkable level of correlat
300 functional methods correlated best with the experimental values, with B3LYP/6-31G yielding the most