Peer Reviewed Organic Chemistry Journal
Polymer
chemistry is adept at producing a good range of polymeric materials tailored to a spread of applications. Unfortunately, the human eye is unable to see atoms, so the beauty of the molecular architecture of these materials often goes unnoticed. Molecular modeling is able to solve this problem and enables the visualization of these complex structures along with an insight into their physical and mechanical properties. Polymer modeling is that the counter a part of the modeling used on a day to day within the pharmaceutical industry. The vast sums of money and time that have to be invested to get a new drug to market have stimulated the field of pharmaceutical modeling, with protein homology modeling, protein-ligand docking, and computational design of combinatorial libraries commonplace these days. This is interesting as the average protein is a polymer of up to 20 monomers (amino acids), whereas the average synthetic polymer contains maybe one or two monomers. Hence, synthetic polymer modeling ought to be conceptually simpler than protein modeling but there has been less research into its applications. Polymer modeling is rapidly advancing to the stage where the modeling is quicker than the synthesis, then computational
screening of latest potential
polymers are often administered prior to synthesis for desired properties. Therefore, we are embarking on the age of computer-aided polymer design.There are a variety of ways to address the modeling of polymers, the most conceptually simple being to build a
model of every atom in the polymer
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