Benchmarking Polarizable Continuum Models For Macromolecular Analysis
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Date
2013-03-28
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Abstract
In quantum chemistry, molecular characteristics, such as energy, vibrational frequency, and geometry, are predicted and modeled using computational chemistry software. In computing these characteristics, calculations can become cumbersome for increasing orders of accuracy or system size. Thus affordability of calculation times has become the largest constraint in quantum chemistry. With no all-encompassing optimal computational method for calculating molecular characteristics, methods have to be chosen depending on the molecular property of interest, the environment of the species, and the desired accuracy of the result. Here, the ability of various state of the art implicit solvent models, known as polarizable continuum models (PCMs), are benchmarked in their ability to accurately and efficiently compute solvation energies. With the collected benchmark data, it can be determined what empirical or physically motivated corrections can be implemented to effectively reduce solvation energy errors in PCMs, potentially expanding the accuracy and timescale efficiency in computing solvation energies in macromolecular systems.
Description
Mathematical and Physical Sciences: 3rd Place (The Ohio State University Denman Undergraduate Research Forum)
Keywords
Solvation Model, Quantum Mechanics, Polarizable Continuum Model, Molecular Properties, Apparent Surface Charge