PubMed · 14349871
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H C BURGER. 1955. The zero of potential: a persistent error.. https://doi.org/10.1016/0002-8703(55)90076-4
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This study aimed to evaluate in silico models based on quantum chemical (QC) descriptors derived using the electronegativity equalization method (EEM) and to assess the use of QC properties to predict chemical metabolism by human UDP-glucuronosyltransferase (UGT) isoforms. Various EEM-derived QC molecular descriptors were calculated for known UGT substrates and nonsubstrates. Classification models were developed using support vector machine and partial least squares discriminant analysis. In general, the most predictive models were generated with the support vector machine. Combining QC and 2D descriptors (from previous work) using a consensus approach resulted in a statistically significant improvement in predictivity (to 84%) over both the QC and 2D models and the other methods of combining the descriptors. EEM-derived QC descriptors were shown to be both highly predictive and computationally efficient. It is likely that EEM-derived QC properties will be generally useful for predicting ADMET and physicochemical properties during drug discovery.
Impedance between the electrode inserted in a root canal of a human tooth and the outer electrode placed on the oral mucosa serves as a measure of the root canal length, a vital parameter necessary for efficient endodontic procedure in dentistry. For better understanding of current conduction through the tooth, the impedance has been measured on extracted teeth (in vitro) and further used to develop corresponding electrical lumped element models. For modeling the metal/solution interface and complex structure of the tooth, Fricke's constant phase elements are employed. More detailed insight into current conduction is given by numerical simulation. Numerical simulation demonstrates the influence on the impedance of several important parameters, such as dentin conductance, canal preparation, and solution conductance.
Electrokinetic pumping of low-volume rates was performed on-chip in channels of small cross sectional area and height in the sub-microm range. The flow was detected with the current monitoring technique by monitoring the change in resistance of the fluid in the channel upon the electroosmosis-driven displacement of an electrolyte solution by a second electrolyte solution. Flow rates in the order of 0.1 pL/s were successfully generated and detected. The channels were fabricated with the sacrificial layer technology.