Computational modeling of chemical systems has provided a fast and cost-effective method of approximating molecular properties and interactions, especially those that cannot be determined experimentally. Here, the POSSIM (POlarizable Simulations with Second order Interaction Model) force field is used in order to demonstrate the efficacy of polarizability. While a fixed-charge force field provided an average error of binding energy of about 8.9 kcal/mol with Molecular Dynamics and 4.2 kcal/mol with one inhibitor with Monte Carlo without fitting, it is anticipated that the POSSIM model will achieve a higher accuracy when implemented, with the hope that parameters can be developed as tools for investigating protein-ligand binding.

• 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

• Sigalovsky, Daniel L.

Contributors

• Li, Xinbi

Publisher

• Worcester Polytechnic Institute

Identifier

• E-project-043014-111610

Advisor

• Kaminski, George A.

Year

• 2014

Date created

• 2014-04-30

Resource type

• Major Qualifying Project

Major

• Biochemistry

Rights statement

• In Copyright