Dataset Information

Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.

ABSTRACT: BACKGROUND:In theory, binding enthalpies directly obtained from calorimetry (such as ITC) and the temperature dependence of the binding free energy (van't Hoff method) should agree. However, previous studies have often found them to be discrepant. METHODS:Experimental binding enthalpies (both calorimetric and van't Hoff) are obtained for two host-guest pairs using ITC, and the discrepancy between the two enthalpies is examined. Modeling of artificial ITC data is also used to examine how different sources of error propagate to both types of binding enthalpies. RESULTS:For the host-guest pairs examined here, good agreement, to within about 0.4kcal/mol, is obtained between the two enthalpies. Additionally, using artificial data, we find that different sources of error propagate to either enthalpy uniquely, with concentration error and heat error propagating primarily to calorimetric and van't Hoff enthalpies, respectively. CONCLUSIONS:With modern calorimeters, good agreement between van't Hoff and calorimetric enthalpies should be achievable, barring issues due to non-ideality or unanticipated measurement pathologies. Indeed, disagreement between the two can serve as a flag for error-prone datasets. A review of the underlying theory supports the expectation that these two quantities should be in agreement. GENERAL SIGNIFICANCE:We address and arguably resolve long-standing questions regarding the relationship between calorimetric and van't Hoff enthalpies. In addition, we show that comparison of these two quantities can be used as an internal consistency check of a calorimetry study.

SUBMITTER: Kantonen SA

PROVIDER: S-EPMC5851798 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature

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Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.

Kantonen Samuel A SA Henriksen Niel M NM Gilson Michael K MK

Biochimica et biophysica acta. General subjects 20171206 3

<h4>Background</h4>In theory, binding enthalpies directly obtained from calorimetry (such as ITC) and the temperature dependence of the binding free energy (van't Hoff method) should agree. However, previous studies have often found them to be discrepant.<h4>Methods</h4>Experimental binding enthalpies (both calorimetric and van't Hoff) are obtained for two host-guest pairs using ITC, and the discrepancy between the two enthalpies is examined. Modeling of artificial ITC data is also used to exami ...[more]

PMID: 29221984

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Project description:Children with Cerebral Palsy (CP) show the postural constraints while standing, and gait disorders, resulting from both primary and secondary impairments of brain injury. In our previous studies, several characteristic postural and gait patterns in children with unilateral as well as with bilateral CP were defined, and the relationship between these patterns was demonstrated. The purpose of present study was to identify which features of body posture deviation during standing were strongly related to gait deviations in independently ambulatory children with CP. For this aim we explored the cross-relationship between features of body posture while standing examined by surface topography and the selected gait parameters from three-dimensional instrumented gait analysis in one hundred twenty children with cerebral palsy, aged between 7 and 13 years, who were able to walk independently. First, our study documented that that sagittal misalignment of the spine curvature was significantly related to kinematic deviations such as deviations of pelvic tilt, inadequate swing phase and knee flexion, and peak dorsiflexion in stance. Second, the study shows that the static asymmetry of pelvis and trunk was significantly associated with kinematic deviations during gait cycle such as pelvic rotation, hip abduction in swing, ROM of knee flexion, peak dorsiflexion in stance. Based on obtained results and referring to our previous findings it can be assumed that the first model of the relationship between postural deviation and gait disturbances, called 'postural and gait complex of disorders in sagittal plane', is related to children with bilateral CP, whereas the second model 'postural and gait complex of disorders in coronal plane' to children with unilateral CP. The clinical applications of this study relate to the early recognition of particular features of postural deviation using surface topography, instead of more difficult and demanding expensive tools 3-D gait analysis.

Dataset Information

Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.

Publications

Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.

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