ライフサイエンスコーパス: kcal

1 rees C, DeltaH(double dagger) = 13.8 +/- 1.0 kcal mol(-1), and DeltaS(double dagger) = -37 +/- 3 cal

2 uantitative model in which approximately 1.0 kcal/mol of scrunching free energy is generated per tran

3 f binding of O2 to [Pd(IPr)2] (-14.5 +/- 1.0 kcal/mol) that is approximately one-half that of [Pd(IMe

4 S***Cl in KRs (2.8-3.0 kcal/mol) and S***N in TRs (4.6-5.3 kcal/mol).

5 ke and steady-state bodyweight would be 31.0 kcal per day (95% CI 28.6-33.7) and 0.96 kg (0.88-1.04),

6 bonate pathway with an energy barrier of 8.0 kcal/mol at the B3LYP/6-31 G(d,p) level, which is in goo

7 ion of FO is stabilized by 5.2, 7.2, and 9.0 kcal/mol, respectively, by 1.0 M phosphite dianion, d-gl

8 0 kcal) or a flavored water control drink (0 kcal).

9 nd after 6 weeks of morning fasting (FAST; 0 kcal until 12.00 h) or daily breakfast consumption (BFAS

10 700 kcal before 1100) or extended fasting (0 kcal until 1200) for 6 wk, with baseline and follow-up m

11 - 0.19 kcal mol(-1) for 5a and -1.0 +/- 0.03 kcal mol(-1) for 5b at 298 K.

12 3 +/- 0.03, 0.86 +/- 0.03, and 0.85 +/- 0.04 kcal/min at 3, 12, and 36 mo after surgery, respectively

13 The BMR decreased from 1.12 +/- 0.04 kcal/min at baseline to 0.93 +/- 0.03, 0.86 +/- 0.03, an

14 rson correlation of 0.57 and an RMSE of 1.09 kcal/mol in a 5-fold cross validation on a set of 223 me

15 (2.11+/-0.39)x10(5) m(-1) (DeltaG=-6.9+/-0.1 kcal mol(-1) ).

16 ters of DeltaG(double dagger) = 27.1 +/- 0.1 kcal mol(-1) at 90 degrees C, DeltaH(double dagger) = 13

17 difference between these species is only 0.1 kcal/mol in terms of Gexp (Gcalcd = 2.1 kcal/mol).

18 ergy barriers, with a difference of only 0.1 kcal/mol.

19 ond dissociation free energy of 71.7 +/- 1.1 kcal mol(-1) for the hydroperoxo OO-H bond of 2.

20 hexyne (with DeltaE for ring expansion=-15.1 kcal mol(-1) ).

21 0.1 kcal/mol in terms of Gexp (Gcalcd = 2.1 kcal/mol).

22 nsumption of 35.8 kcal/d (95% CI: 17.4, 54.1 kcal/d) and had lower scores in 3 individual AHEI compon

23 that temperature, DeltaG()(Tc = 148 K) = 7.1 kcal mol(-1).

24 lypeptide chain of 120 residues is 5.8 +/- 1 kcal mol(-1).

25 denecarbene has to overcome a barrier of 9.1 kcal mol(-1) to rearrange into cyclohexyne (with DeltaE

26 hate dehydrogenase (hlGPDH) results in a 9.1 kcal/mol destabilization of the transition state for enz

27 ansfer with a calculated barrier of only 9.1 kcal/mol.

28 ting in a caloric deficit of approximately 1 kcal/day; however, total daily energy expenditure remain

29 ent in binding ability up to approximately 1 kcal/mol in acetone-d6 correlated with a theoretical inc

30 o ligands, yielded coupling energies of >/=1 kcal/mol, indicating a close, physical interaction betwe

31 stability of the analog (DeltaGU 5.0(+/-0.1) kcal/mol at 25 degrees C) was greater than that of WT in

32 greater than that of WT insulin (3.3(+/-0.1) kcal/mol).

33 tes with a singlet-triplet gap of +7 and +10 kcal/mol, respectively.

34 mple anilides can be varied by as much as 10 kcal/mol.

35 itudinal analyses demonstrated that every 10 kcal increase in meal size was associated with 1.5 g/wk

36 ding those of saturated cyclopropanes by >10 kcal/mol.

37 2OO is only 4.4 kcal/mol, which is nearly 10 kcal/mol lower than that reported for the CH2OO case.

38 ivation enthalpy-entropy balance of up to 10 kcal/mol are almost perfectly balanced at room temperatu

39 57BL/6 J mice were fed either a low-fat (10% kcal) or one of three high-fat (HF, 60% kcal) diets rich

40 m levels (50, 100, and 150 mmol/day at 2,100 kcal) in random order over 4 weeks separated by 5-day br

41 cal/d), which decreased to approximately 100 kcal/d during cold (102 +/- 47 kcal/d).

42 formulas with a protein content of 1.8 g/100 kcal (lower than that in most current formulas and close

43 ons in two hydroxyl radicals, amounts to 100 kcal/mol.

44 A 25-g ( approximately 100-kcal) increase in maternal carbohydrate intake was assoc

45 26.5 +/- 3.0 min, followed by the thick 100-kcal shake with a GE t50 of 41 +/- 3.9 min and the thin

46 The thin 100-kcal shake had the lowest GE t50 of 26.5 +/- 3.0 min, fo

47 ed with outcomes after an 8-wk LCD (800-1000 kcal/d) and 6 mo after the LCD.

48 00 g, or a mean sodium density >1000 mg/1000 kcal.In 2015, most commercial infant-only vegetables, fr

49 age, toddler meals contained 2233 mg Na/1000 kcal, and 84% of the meals had >210 mg Na/RACC (170 g),

50 Total energy intake was 2072 +/- 108 kcal/d at baseline and decreased to 681 +/- 58 kcal/d at

51 to the Naph(+*)(Pyr) heterodimer gives 10-11 kcal/mol increments in binding enthalpy.

52 predictions place the gauche conformation 11 kcal/mol more stable than the anti conformation with a b

53 h iron species can break the strong (105-111 kcal mol(-1) ) C-H bonds of pyridine substrates are unkn

54 thalpy driven with -22 kcal/mol, which is 12 kcal/mol more stable than the antagonist-GPCR complex.

55 ich they received protein loads of 30 g (120 kcal) or 70 g (280 kcal) or a flavored water control dri

56 00 kcal/d) or a 12-wk low-calorie diet (1250 kcal/d) (WL period) with a subsequent 4-wk WS period and

57 oincided with increased EEchamber (57 +/- 13 kcal/d, P = 0.0004) and SEE (89 +/- 14 kcal/d, P < 0.000

58 Mice fed control (10-13% kcal fat) and high-fat (60% kcal fat, HFD) diets, treate

59 e of the following: 1) a normal low fat (13% kcal) diet, 2) a low fat diet containing n-3 PUFAs, 3) a

60 ination Survey SSB intake nationally was 131 kcal/d and in Berkeley was 45 kcal/d).

61 er reactions of cyclic 1-azadienes are 10-14 kcal mol(-1) higher than those of cyclic 2-azadienes, an

62 /- 13 kcal/d, P = 0.0004) and SEE (89 +/- 14 kcal/d, P < 0.0001) and decreased RQ (-0.111 +/- 0.003,

63 3 to -174] in the intervention group vs -144 kcal/d [-257 to -32] in the standard care group; differe

64 zyne intermediates which, despite being 8-15 kcal/mol more stable than other diradicals involved in t

65 he catalyst and substrate ( approximately 15 kcal/mol binding energy) and are the key factors for tra

66 tropisomers separated by a barrier of ca. 15 kcal/mol, whose interconversion was studied by DFT and N

67 This enhancement is on the order of 15 kcal/mol for neutral donors, but up to as much as 85 kca

68 kcal), cholesterol (1% w/w) and sucrose (15% kcal).

69 WAT to whole-body DEE was approximately 150 kcal/d at rest (149 +/- 52 kcal/d), which decreased to a

70 in the standard care group; difference, -154 kcal/d [-325 to 17], P = .06), or incidences of injury (

71 translated into a 92-kcal/d (95% CI: 28, 156-kcal/d) higher net daily energy loss compared with that

72 A remarkable 16 kcal/mol increase in the binding energy between Naph(+*)

73 (68 +/- 23) kcal mol(-1); NH3, -(110 +/- 16) kcal mol(-1) (+/-1sigma).

74 0.0001), and stool energy content (57 +/- 17 kcal/d; P = 0.003), but not in stool energy density, wer

75 erately strained molecule ( approximately 17 kcal/mol), and computational studies of the reaction pro

76 Calculations confirm a ca. 17 kcal/mol barrier for the formation of 2-diazomethylpyrid

77 barriers at the cyclization-dehydration (17 kcal/mol) and oxidation (21 kcal/mol) steps agree well w

78 aoQM are remarkably facile with barriers <17 kcal/mol.

79 n the anti conformation with a barrier of 17 kcal/mol connecting the minima.

80 kcal mol(-1) based on DFT calculations vs 17 kcal mol(-1) for BTP) include its high lactone carbonyl

81 s with values of DeltaH() approximately 9-18 kcal mol(-1) and DeltaS() approximately -5 to -30 cal K(

82 arge quintet-triplet gap of approximately 18 kcal/mol compared to approximately 2-3 kcal/mol computed

83 analyses indicated early mean intakes >/=18 kcal/kg significantly increased subsequent mortality.

84 in a potential with energy barriers of 0.185 kcal mol(-1) These results were confirmed with (2)H soli

85 /- 0.41 for 5b and DeltaGeq = -1.81 +/- 0.19 kcal mol(-1) for 5a and -1.0 +/- 0.03 kcal mol(-1) for 5

86 detectable particles are: TMA, -(168 +/- 19) kcal mol(-1); DMA, -(134 +/- 30) kcal mol(-1); MA, -(68

87 05A had smaller effects, on the order of 1-2 kcal/mol.

88 not equal) ) for beta-H elimination is 13.2 kcal mol(-1) .

89 s the mid-to-late-Holocene peak (between 4-2 kcal BP), and finally by a decrease after 0.8 kcal BP to

90 about 1.7 kcal/mol for O-methylation and 4.2 kcal/mol for C-methylation.

91 pentyne (with DeltaE for ring expansion=-6.2 kcal mol(-1) ).

92 ol(-1), and for the second stage, it was 7.2 kcal.mol(-1), in excellent agreement with the experiment

93 r hydrogen atom abstractor (BDFE(OH) of 77.2 kcal/mol) based on kinetic and thermodynamic analyses.

94 Remarkably, the widespread cooling at 8.2 kcal BP is not seen very well as a temperature change, b

95 tion within the membrane are approximately 2 kcal mol(-1).

96 thermoneutral (DeltareG(0) approximately -2 kcal/mol), whereas, by itself, hydrogenation of N2(g) is

97 to TM domain opening and the approximately 2 kcal/mol energy difference between the closed and open s

98 tly enthalpy-driven (entropy changes below 2 kcal.mol(-1) at all stages of the reaction).

99 combination reaction activation energy is <2 kcal mol(-1).

100 ibution to protein's energy balance, up to 2 kcal/mol.

101 ry to yield several multiple mutants with >2-kcal/mol stabilization.

102 purchased an additional approximately 15-20 kcal . d(-1) from SSBs (P < 0.0001) and approximately 17

103 es, and the reaction free energies are 17-20 kcal mol(-1) more endergonic.

104 hildren received daily feeding for 6 mo (200 kcal/d when 6-9 mo old and 300 kcal/d when 10-12 mo old)

105 -dehydration (17 kcal/mol) and oxidation (21 kcal/mol) steps agree well with the values derived from

106 energy balance (mean +/- SD RDA: 209 +/- 213 kcal/d; 2RDA 145 +/- 214 kcal/d; P= 0.427 for difference

107 SD RDA: 209 +/- 213 kcal/d; 2RDA 145 +/- 214 kcal/d; P= 0.427 for difference between the groups).

108 reaction predict a free energy barrier of 22 kcal/mol for the concerted Diels-Alder process and provi

109 ing in rhodopsin is enthalpy driven with -22 kcal/mol, which is 12 kcal/mol more stable than the anta

110 n US adults' mean daily energy (-88 and -225 kcal, respectively), saturated fats (-4.2, -6.9 g), sodi

111 -(134 +/- 30) kcal mol(-1); MA, -(68 +/- 23) kcal mol(-1); NH3, -(110 +/- 16) kcal mol(-1) (+/-1sigma

112 l, and anion have barriers of 45, 11, and 24 kcal/mol, respectively.

113 the resting metabolic rate (RMR) (43 +/- 25 kcal/d; P = 0.04), stool weight (76 +/- 12 g/d; P < 0.00

114 98 K are consistently predicted to be ca. 25 kcal/mol, whereas barriers for 1,5- and 1,6-shifts range

115 ation barrier was found to be bigger than 25 kcal/mol.

116 the samarium aquo ion is estimated to be 26 kcal mol(-1), which is among the weakest known X-H bonds

117 r fat found that both energy expenditure (26 kcal/d; P <.0001) and fat loss (16 g/d; P <.0001) were g

118 was 54 +/- 5 mg/min and provided 295 +/- 28 kcal/d.

119 ficant ring strain of BTF ( approximately 28 kcal mol(-1) based on DFT calculations vs 17 kcal mol(-1

120 rature (DeltaG of reaction approximately +28 kcal/mol at 200 degrees C, equilibrium constant K approx

121 s for 1,5- and 1,6-shifts range from 6 to 28 kcal/mol.

122 rotein loads of 30 g (120 kcal) or 70 g (280 kcal) or a flavored water control drink (0 kcal).

123 ation was determined experimentally to be 29 kcal/mol and is supported by quantum mechanical calculat

124 = .76), calorie intake (mean [95% CI]: -298 kcal/d [-423 to -174] in the intervention group vs -144

125 = 48 s, DeltaH(double dagger) = 10.0 +/- 0.3 kcal mol(-1)).

126 s predicted a small energy difference of 0.3 kcal/mol between the two helix types, which may explain

127 tion constant, which corresponds to only 0.3 kcal/mol stabilization compared to the noncovalent, tigh

128 oceeds with energy barriers of 12.4 and 13.3 kcal/mol for the pro-R and pro-S phenyl rings.

129 ly 18 kcal/mol compared to approximately 2-3 kcal/mol computed for A.

130 with a predicted free energy barrier of 23.3 kcal mol(-1) for potassium fluoride plus ethyl bromide r

131 the experimentally determined value of 34.3 kcal/mol.

132 nalized Co(nor)4 shows stabilization of 38.3 kcal mol(-1) .

133 3 + 1" clusters, which are approximately 5.3 kcal/mol less stable than the global minimum nonpolar cy

134 (2.8-3.0 kcal/mol) and S***N in TRs (4.6-5.3 kcal/mol).

135 , doubly hydrated trans tautomer by some 8.3 kcal mol(-1) .

136 This cost is predicted to remain above 3 kcal mol(-1) for denatured proteins as large as 900 resi

137 nformation and eliminate the approximately 3 kcal/mol energy barrier to TM domain opening and the app

138 nzyl radical was found to be approximately 3 kcal/mol less stable than the allyl radical, which was a

139 ermodynamically favorable by approximately 3 kcal/mol.

140 entration independent free energy barrier >3 kcal/mol that represents the free energy cost of refoldi

141 metal-arene bond strength in 5 by roughly 3 kcal/mol compared to that in 3, allowing the large-scale

142 hesis is that they are unstable (DeltaG > 30 kcal/mol), precluding their formation under mild conditi

143 168 +/- 19) kcal mol(-1); DMA, -(134 +/- 30) kcal mol(-1); MA, -(68 +/- 23) kcal mol(-1); NH3, -(110

144 e global food requirement changed from 2,300 kcal/cap/day to 2,400 kcal/cap/day during the last 50 ye

145 for 6 mo (200 kcal/d when 6-9 mo old and 300 kcal/d when 10-12 mo old).

146 33 kcal/day per copy), lower RMR (beta = -31 kcal/day), higher BMI (beta = +0.6 kg/m(2)), and higher

147 related kinetic parameters shows that the 31 kcal/mol stabilization of the transition state for decar

148 t 50 years, while food surplus grew from 310 kcal/cap/day to 510 kcal/cap/day.

149 ation free energy (BDFE) of approximately 32 kcal mol(-1).

150 1) associated with lower 24-h EE (beta = -33 kcal/day per copy), lower RMR (beta = -31 kcal/day), hig

151 bromodomain and a ligand efficiency of 0.34 kcal/mol per non-hydrogen atom.

152 the foregoing reactions exothermic by 15-34 kcal/mol.

153 7BL/6 mice were fed a Western diet (WD) (35% kcal from fat enriched in palmitate) or a purified regul

154 Consumption of a Western diet (WD) (35% kcal from fat) for 6 weeks leads to gut microbiota dysbi

155 .65 kcal mol(-1) for 2a/3a and 14.8 +/- 0.36 kcal mol(-1) for 2b/3b.

156 roton affinity difference ( approximately 36 kcal/mol), favoring proton transfer to formate, is offse

157 ing from 65 (Fe-C identical withNH) to </=37 kcal/mol (Fe-N horizontal lineNH), are determined.

158 ss three oxidation states spans more than 37 kcal mol(-1).

159 y required to open the HBC gate by about 1.4 kcal/mol (DeltaDeltaG).

160 imentally-derived free energy barrier (~19.4 kcal/mol), suggesting that the obtained mechanistic insi

161 entral I*U pair or central Psi*A pair is 2.4 kcal/mol less stable or 1.7 kcal/mol more stable, respec

162 eases more than 50 times ( approximately 2.4 kcal/mol), suggesting that interactions between K44 and

163 each provide an approximate stability of 3-4 kcal/mol for an A-form helix.

164 n average reduction in energy intake of 38.4 kcal per day (95% CI 36.3-40.7) by the end of the fifth

165 er for the cyclization of SiH2OO is only 4.4 kcal/mol, which is nearly 10 kcal/mol lower than that re

166 ibose indicated strain energies at least 5.4 kcal/mol higher than those of the six-membered monocycli

167 = 4.5 x 10(6) M(-1) s(-1) and N-H BDE = 77.4 kcal mol(-1) for 3-CN,7-NO2-phenoxazine to kinh = 6.6 x

168 ic [1,3]-NO shift, calculated to be only 8.4 kcal/mol above 21.

169 loric breakfasts (mean +/- SD: 369.8 +/- 9.4 kcal) with high amounts of fiber from diet food sources

170 substitution destabilizes the I-domain by 4 kcal/mol, whereas H305A had smaller effects, on the orde

171 ining that the Fe-S(Met) bond enthalpy is 4 kcal/mol stronger than in the absence of protein constra

172 Helix stabilities are relatively low, 4 kcal/mol to 5 kcal/mol, consistent with flexibility and

173 5) displayed a ca. DeltaDeltaG degrees of +4 kcal/mol with respect to its canonical analogue.

174 The 4 kcal/mol is comparable with calculations of stabilizatio

175 Some 40 kcal/mol (73 kcal/mol for the unsubstituted case) below

176 ent changed from 2,300 kcal/cap/day to 2,400 kcal/cap/day during the last 50 years, while food surplu

177 50, and 180 minutes after a standardized 400-kcal mixed meal was determined.

178 e was higher on both skipping days (BSD: +41 kcal/d; DSD: +91 kcal/d; both P < 0.01), whereas fat oxi

179 iet containing n-3 PUFAs, 3) a high fat (41% kcal) diet rich in n-3 PUFAs, 4) a high fat n-6 PUFA die

180 nsity-functional calculations estimate 35-43 kcal/mol binding energy, akin to typical M-M single-bond

181 a large distortion energy ( approximately 43 kcal/mol) is required to achieve the concerted transitio

182 +/- SEM: 720 +/- 58 compared with 796 +/- 45 kcal; P = 0.08) in 20 women.Intragastric DB administrati

183 iderable singlet-triplet gaps of -47 and -45 kcal/mol to the lowest-energy triplet state, respectivel

184 onally was 131 kcal/d and in Berkeley was 45 kcal/d).

185 16-week 'western diet' (WD) high in fat (45% kcal), cholesterol (1% w/w) and sucrose (15% kcal).

186 oximately 100 kcal/d during cold (102 +/- 47 kcal/d).

187 crystalline nicotinic acid is only 7.7+/-0.5 kcal mol(-1) , suggesting that not all LBHBs are particu

188 contact and shorter (i.e., approximately 0.5 kcal/mol at 0.26 nm).

189 tion (DeltaH(double dagger)) of 23.4 +/- 0.5 kcal/mol at pH 7.

190 ions indicate that 3-Pheq conformer lies 0.5 kcal/mol higher than the 3-Phaxo conformer.

191 astereoisomers due to tiny differences (<0.5 kcal/mol) both in the energy of (Z)/(E)-isomeric ester e

192 energy ([Formula: see text] = -10.3 +/- 0.5 kcal/mol) that we validated through steady-state fluores

193 lecting a free energy difference of only 0.5 kcal/mol.

194 one-half that of [Pd(IMes)2] (-27.9 +/- 1.5 kcal/mol).

195 te with calculated barriers of 10.6 and 13.5 kcal.mol(-1), respectively.

196 and dehydrates the ion pore, creating a 13.5 kcal/mol barrier to ion translocation.

197 mechanical calculations (4.6, 1.0, and 14.5 kcal mol(-1), respectively).

198 ate with a doublet-quartet splitting of 35.5 kcal/mol.

199 ps with a much lower rotation barrier of 6.5 kcal mol(-1) at 298 K in spite of the bulkier aryl group

200 spite an estimated activation barrier of 7.5 kcal mol(-1).

201 ement with the value of 7.6 kcal/mol and 7.5 kcal/mol from experiment and FPMD simulation, respective

202 , and the rotation barriers are 11.3 and 9.5 kcal mol(-1), respectively, at 298 K.

203 Delta(DeltaH(double dagger)) approximately 5 kcal/mol]; the alkyl iminyl 6 has a reduced enthalpic ba

204 ]pyridine 1T, the diazo compound lying ca. 5 kcal/mol above the triazole.

205 folding free energy of the consensus-HD is 5 kcal.mol(-1) higher than that of the naturally occurring

206 bilities are relatively low, 4 kcal/mol to 5 kcal/mol, consistent with flexibility and facile reversi

207 l conformers of the Ir(I) chelated COD was 5 kcal mol(-1) higher as an included organometallic comple

208 very favorable ligand efficiency (0.45-0.50 kcal/mol per non-hydrogen atom).

209 increased in A versus C by approximately 50 kcal/24 h; in B, resting EE increased with a statistical

210 metal hydrides spans a range of more than 50 kcal/mol.

211 satiety ratings (P = 0.01) after a meal (500 kcal) in 13 women without affecting gastric emptying in

212 weeks of food supplementation providing 500 kcal/day as LNS or CSB, each containing SI or DS, and 0%

213 ther a 5-wk very-low-calorie diet (VLCD; 500 kcal/d) or a 12-wk low-calorie diet (1250 kcal/d) (WL pe

214 E t50 of 69.5 +/- 5.9 min, and the thick 500-kcal shake had the highest GE t50 of 81.9 +/- 8.3 min.

215 a GE t50 of 41 +/- 3.9 min and the thin 500-kcal shake with a GE t50 of 69.5 +/- 5.9 min, and the th

216 od surplus grew from 310 kcal/cap/day to 510 kcal/cap/day.

217 genous energy and provided approximately 512 kcal/d.

218 approximately 150 kcal/d at rest (149 +/- 52 kcal/d), which decreased to approximately 100 kcal/d dur

219 0.95 kcal mol(-1)) than 4b (DeltaH() = 0.54 kcal mol(-1)).

220 with at 1 mo after surgery) and 1448 +/- 57 kcal/d at 36 mo after surgery (P < 0.05 compared with at

221 al/d at baseline and decreased to 681 +/- 58 kcal/d at 1 mo after surgery (P < 0.05 compared with at

222 rgy difference, DeltaH degrees = 3.0 +/- 0.6 kcal/mol (130 +/- 30 meV).

223 bene only needs to surmount a barrier of 1.6 kcal mol(-1) to rearrange into cyclopentyne (with DeltaE

224 tivation energy to rotation from 8.5 to 10.6 kcal mol(-1).

225 by OMPDC represents the sum of 11.8 and 10.6 kcal/mol stabilization by the substrate phosphodianion a

226 greement with the experimental barrier (17.6 kcal.mol(-1)).

227 thracene has a predicted DFT barrier of 33.6 kcal/mol; this is too high to be consistent with experim

228 thylene or acetylene range from 11.8 to 36.6 kcal/mol.

229 h is in good agreement with the value of 7.6 kcal/mol and 7.5 kcal/mol from experiment and FPMD simul

230 d the ribosyl ring, respectively, and an 8.6 kcal/mol stabilization from the orotate ring.

231 355) had high affinity (-7.3, -7.8, and -8.6 kcal/mol, respectively) for SIRT1 as estimated by molecu

232 rmine a free-energy difference, DeltaG, of 6 kcal.mol(-1) between the two local conformations around

233 n water-water hydrogen bonds and some over 6 kcal/mol stronger than water-water hydrogen bonds.

234 than iodopindolol, which corresponds to a 6-kcal/mol higher dissociation free energy barrier.

235 KEY POINTS: A high-fat diet (60% kcal from fat) is associated with motility disorders ind

236 control (10-13% kcal fat) and high-fat (60% kcal fat, HFD) diets, treated with 4-hydroxy-2,2,6,6-tet

237 (10% kcal) or one of three high-fat (HF, 60% kcal) diets rich in saturated fatty acids (SFAs), omega-

238 nockout (Nrp1(myel-KO)) mice fed an HFD (60% kcal) for 16 weeks.

239 nhibitor of calpains were fed with high (60% kcal) fat diet for 16 weeks.

240 n absorbs before fragmenting by at least 600 kcal per mole of monomer.

241 ly with ligand efficiencies from 0.442-0.637 kcal/mol/heavy atom.

242 6-diaminopurine-U pairs, which achieved 0.64 kcal/mol rmsd accuracy when tested by subsequent experim

243 ((i)Pr4) (3b)) with DeltaG() = 14.2 +/- 0.65 kcal mol(-1) for 2a/3a and 14.8 +/- 0.36 kcal mol(-1) fo

244 with an activation energy Ea of 16.4 +/- 0.7 kcal mol(-1).

245 reasing the size of the barrier by about 1.7 kcal/mol for O-methylation and 4.2 kcal/mol for C-methyl

246 si*A pair is 2.4 kcal/mol less stable or 1.7 kcal/mol more stable, respectively, than the correspondi

247 tivation energy for the first stage was 18.7 kcal.mol(-1), and for the second stage, it was 7.2 kcal.

248 nthrene with a predicted DFT barrier of 19.7 kcal/mol, and then reoxidation to phenanthrene.

249 rom the kinetics measurements (20.7 and 22.7 kcal/mol, respectively).

250 two regimes occurred abruptly at around 4.7 kcal BP.

251 phosphate (DHAP) by NADH, and there is a 6.7 kcal/mol stabilization of this transition state by 1.0 M

252 the overnight infusion, was increased 65-70 kcal/24 h in A compared with B and C.

253 ond dissociation enthalpy ( approximately 70 kcal/mol) and the associated high stability of the perth

254 r daily breakfast consumption (BFAST; >/=700 kcal before 11.00 h).

255 random allocation to daily breakfast (>/=700 kcal before 1100) or extended fasting (0 kcal until 1200

256 The activation energy of 4b (Ea = 0.71 kcal mol(-1)) is the lowest reported in the field of amp

257 Some 40 kcal/mol (73 kcal/mol for the unsubstituted case) below the bird, a c

258 0.5] consumed an energy-restricted diet (750 kcal/d below the requirement) for 16 wk while performing

259 e SFA (n = 17) or PUFA (n = 14) intake (+750 kcal/d) on the DNA methylation of approximately 450,000

260 respectively) energy-restricted diet (a 750-kcal/d deficit) for 16 wk.

261 modest accuracy (mean unsigned error of 1.76 kcal/mol and Pearson correlation of 0.48); however, the

262 Results indicate a loss of 1.78 kcal/mol, on average, when an internal P*U replaces A-U

263 cal BP), and finally by a decrease after 0.8 kcal BP towards a minimum during the Little Ice Age (AD

264 = 49 h (DeltaH(double dagger) = 17.9 +/- 0.8 kcal mol(-1)), which is 3 orders of magnitude longer tha

265 with variable-temperature NMR (17.1 +/- 0.8 kcal/mol) estimates and X-ray analysis.

266 s that of the Naph(+*)(Naph) homodimer (17.8 kcal/mol).

267 The free energy barrier (18.8 kcal/mol) calculated for the rate-determining step is re

268 t was 60 +/- 2 mg/min and provided 218 +/- 8 kcal/d.During CVVH there was a substantial net uptake of

269 rd the azine tautomer is in the range of 3-8 kcal/mol.

270 ides a driving force (average DeltaG = -30.8 kcal/mol) compensating for the majority of the inherent

271 somnia had a mean higher consumption of 35.8 kcal/d (95% CI: 17.4, 54.1 kcal/d) and had lower scores

272 ) despite an experimental barrier of Ea =4.8 kcal mol(-1) and with only a shallow temperature depende

273 = 6.6 x 10(8) M(-1) s(-1) and N-H BDE = 71.8 kcal mol(-1) for 3,7-(OMe)2-phenoxazine (37 degrees C).

274 h bond dissociation energies (BDEs) up to 80 kcal mol(-1) show pseudo-first-order behavior and large

275 with experiment (mean unsigned error of 0.81 kcal/mol and Pearson correlation of 0.75).

276 //(U)BLYP/cc-pVDZ computed barriers of 74-82 kcal/mol, consistent with pyrolysis temperatures of 900

277 orangutans by approximately 400, 635 and 820 kcal day(-1), respectively, readily accommodating the co

278 inyl 6 has a reduced enthalpic barrier (1.84 kcal/mol) as compared with the aryl iminyl 2 (3.84 kcal/

279 ol) as compared with the aryl iminyl 2 (3.84 kcal/mol), consistent with iminyl radical delocalization

280 he Fe(II)-OH2 complex was estimated to be 84 kcal mol(-1).

281 for neutral donors, but up to as much as 85 kcal/mol for a cationic donor.

282 nsive drugs, total diet replacement (825-853 kcal/day formula diet for 3-5 months), stepped food rein

283 progressively increased to reach 1240 +/- 87 kcal/d at 12 mo after surgery (P < 0.05 compared with at

284 nding of the Naph(+*)(Pyr) heterodimer (20.9 kcal/mol) exceeds that of the Naph(+*)(Naph) homodimer (

285 n of two hexafluoropropene molecules of 36.9 kcal/mol, which is in good agreement with the experiment

286 und that Fe(nor)4 receives a remarkable 45.9 kcal mol(-1) stabilization from the dispersion effects w

287 ed by TopGraph in a nonredundant set is -6.9 kcal/mol.

288 moter region 298 to 397 with a DeltaG = -7.9 kcal/mol.

289 palmitate) or a purified regular diet (16.9% kcal from fat) for 3, 6, 9 and 12 weeks.

290 gies of the reactions vary over more than 90 kcal mol(-1) , but the rates are more dependent on the t

291 ent regimens that provided approximately 900 kcal/d and 33-36 g protein/d.

292 oth skipping days (BSD: +41 kcal/d; DSD: +91 kcal/d; both P < 0.01), whereas fat oxidation increased

293 ion coefficient of 0.82 with an RMSE of 0.92 kcal/mol is obtained on a test set of 350 mutation sampl

294 getic effects in the WG translated into a 92-kcal/d (95% CI: 28, 156-kcal/d) higher net daily energy

295 4a having a higher barrier (DeltaH() = 0.95 kcal mol(-1)) than 4b (DeltaH() = 0.54 kcal mol(-1)).

296 an NHC-borirane was estimated to be about 95 kcal mol(-1).

297 ured resting energy expenditure expressed as kcal/d (r = 0.69, P = 0.01).

298 ded the following activation parameters: Ea (kcal/mol) 3: 12.1, 2: 9.2; 5: 11.5, 6: 7.1.

299 ye prefers to bind nucleobases in the order (kcal/mol): G (1.3) > T (0.9) > U (0.8) > C (0.5) > A (0.

300 These data give DeltaH()/DeltaS() values (kcal/mol and eu) of 8.3/-28.4 and 9.5/-6.5 for Fe(CO)2(N