Faculty Advisor

Kaminski, George A.

Abstract

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.

Publisher

Worcester Polytechnic Institute

Date Accepted

April 2014

Major

Biochemistry

Project Type

Major Qualifying Project

Accessibility

Unrestricted

Advisor Department

Chemistry and Biochemistry

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