Kaminski, George A.
Computational modeling methods have become increasingly popular because of their ability to predict structures and physical properties of molecular systems. In this project, we used POSSIM, POlarizable Simulations with Second Order Interaction Model, to parameterize a model for capped cysteine dipeptide, as well as the deprotonated small molecule analog of cysteine, methanethiolate. The parameterization of this side chain brings the research group one step closer to achieving its ultimate goal: simulating protein and protein-ligand interactions at a higher level of accuracy.
Worcester Polytechnic Institute
Major Qualifying Project
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Chemistry and Biochemistry