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.

• This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.

Creator

• Goldsher, Anetta Victoria

Publisher

• Worcester Polytechnic Institute

Identifier

• E-project-042215-141710

Advisor

• Kaminski, George A.

Year

• 2015

Date created

• 2015-04-22

Resource type

• Major Qualifying Project

Major

• Chemistry

Rights statement

• In Copyright