Amanda L Li

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Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. Because the more computationally tractable QM methods necessarily include approximations, which risk degrading accuracy, it is essential to(More)
1 Average delay is perhaps the most commonly used measure for characterizing the performance of 2 signalized intersections. Current methodologies for estimating the average delay rely on the use of 3 models based on volumes and green times. In practice, it is challenging to develop such real-time 4 measurements of delay, due to the difficulty of accurately(More)
For classical simulations of condensed-phase systems, such as organic liquids and biomolecules, to achieve high accuracy, they will probably need to incorporate an accurate, efficient model of conformation-dependent electronic polarization. Thus, it is of interest to understand what determines the accuracy of a polarizable electrostatics model. This study(More)
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