Capillary electrophoresis for thermodynamic and kinetic studies of peptidyl‐proline isomerization by the theoretical plate height model

Newman, Carl I. D.; McGuffin, Victoria L.

doi:10.1002/elps.200500645

Cited by 12 publications

(12 citation statements)

References 35 publications

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“…For Gaussian peaks, the number of theoretical plates N and the plate height H are usually calculated as follows:

N = 16 \cdot {(t / w_{normalb})}^{2} or N = 5.54 \cdot {(t / w_{1 / 2})}^{2}

H = L / N

where t is the migration time measured at the peak maximum, w b is the base width, w 1/2 is the width at 50% of the height, and L is the length of capillary. For non‐Gaussian peaks, N is calculated from the statistical moments :

N = M_{1}^{2} / M_{2}

where M 1 is the first statistical moment (migration time measured at the center of gravity of the peak), and M 2 is the second statistical moment (the peak variance which is a measure of lateral spreading).…”

Section: Introductionmentioning

confidence: 99%

New peak broadening parameter for the characterization of separation capability in capillary electrophoresis

Sursyakova

Rubaylo

2015

J of Separation Science

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The influence of separation conditions on peak broadening is usually estimated by the number of theoretical plates. Using the data available in literature and experimental data, it is shown that in pressure-assisted capillary electrophoresis the plate number is not directly related to the separation capability of conditions used. The experiments at different electrolyte flow velocities demonstrate that a higher plate number (the best separation efficiency) can be obtained with a lower peak resolution. Since ions are separated by electrophoresis due to the difference in electrophoretic mobilities, the peak width in terms of electrophoretic mobility is suggested as a new peak broadening parameter describing the separation capability of the conditions used. The parameter can be calculated using the tailing factor and the temporal peak width at 5% of the peak height. A simple equation for the resolution calculation is derived using the parameter. The advantage of the peak width in terms of mobility over other parameters is shown. The new parameter is recommended to be used not only in pressure-assisted capillary electrophoresis but also in general capillary electrophoresis when in a number of runs the virtual separative migration distance and separation capability of the conditions used change widely.

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“…For Gaussian peaks, the number of theoretical plates N and the plate height H are usually calculated as follows:

N = 16 \cdot {(t / w_{normalb})}^{2} or N = 5.54 \cdot {(t / w_{1 / 2})}^{2}

H = L / N

N = M_{1}^{2} / M_{2}

Section: Introductionmentioning

confidence: 99%

New peak broadening parameter for the characterization of separation capability in capillary electrophoresis

Sursyakova

Rubaylo

2015

J of Separation Science

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“…The calculated rate constant for the cis to trans transition at 283 K is 1.6Â10 À3 s À1 (estimated using TST and a barrier height of 20 kcal/mol). The corresponding experimental results is 6-9 Â 10 À4 s À1 [64]. These results demonstrated the applicability of the accelerated MD simulations in thermodynamics calculations and in the understanding of reaction mechanism without requiring pre-determined reaction coordinates.…”

Section: Studies Of the Isomerization Of Disaccharide And Dipeptidementioning

confidence: 50%

Thermodynamics and kinetics simulations of multi-time-scale processes for complex systems

Gao

Yang

Fan

et al. 2008

International Reviews in Physical Chemistry

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We discuss in this review paper the recent development of enhanced sampling methods for searching in energy and configuration space, as well as that for the reactive transition paths. These methods allow accelerated calculations of thermodynamics and kinetics. We summarize in this review the theoretical background and numerical implementation of a variety of methods. Examples of applications are given for each method.

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“…Although many of these methods differ experimentally as well as in the nature by which rate constants are calculated, there are notable and significant similarities between them. These similarities extend from underlying premises between methods to, in some instances, calculation of corroborating values of rate constants across methods [21,23,29]. Similarities aside, there are notable differences as well.…”

Section: Discussionmentioning

confidence: 82%

“…With the PHM, Newman and McGuffin [29] were able to calculate rate constants for the isomerization of Ala-Pro from 10 to 227C and Phe-Pro from 10 to 307C. Values of k f and k r for Ala-Pro calculated by the PHM are shown in Table 5.…”

Section: Plate Height Modelmentioning

confidence: 99%

Advances in CE for kinetic studies

Newman

Collins

2007

Electrophoresis

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CE is a promising technique for the investigation of molecular interactions because it affords evaluation of multiple interaction modes, does not require immobilization of molecules, and has no dead time. In order to perform these investigations, numerous methods have been developed for determining binding constants and other thermodynamic parameters. These methods have been reviewed extensively in recent years. However, methods for determining the rates of reaction are less prolific. Nonetheless, numerous theoretical and experimental advances have been made in recent years to address this discrepancy. Some of these methods employ computer simulations to determine first-order or second-order rate constants numerically, whereas other methods calculate rate constants directly as solutions to analytical equations. It is the object of this review to provide descriptions of these methods in terms of their underlying assumptions, experimental methodology, calculation of rate constants, and inherent limitations.

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Capillary electrophoresis for thermodynamic and kinetic studies of peptidyl‐proline isomerization by the theoretical plate height model

Cited by 12 publications

References 35 publications

New peak broadening parameter for the characterization of separation capability in capillary electrophoresis

New peak broadening parameter for the characterization of separation capability in capillary electrophoresis

Thermodynamics and kinetics simulations of multi-time-scale processes for complex systems

Advances in CE for kinetic studies

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