The adsorption of amino acids to minerals such as layered double hydroxides (LDH) is important in drug delivery systems and bio-materials, among others. The purpose of this research is to determine how amino acids such as L-Cystine and L-Cysteine bond to the LDH surface by calculating the vibrational frequencies for a variety of configurations and comparing them to experimental data. Initially, models were built for the amino acids in a vacuum using the molecular mechanics level of theory with the software program Spartan. The study is extended to developing a cluster to represent the amino acid-LDH interactions, and to increase the level of theory to Density Functional Theory calculations with Gaussian 09 for improved vibrational frequencies.

IR vibrational spectra of L-Cystine and L-Cysteine: Effect of layered double hydroxide substrate

243rd National Meeting (2012)

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