The intracellular lipid binding protein (iLBP) Fatty Acid Binding Protein 5 (FABP5), is implicated in a number of human diseases and serves as a target for competitive ligand binding.  A better molecular-level understanding of the dynamic and structural properties that give rise to strong binding is necessary to design small-molecules to target FABP5.  Molecular dynamics simulations of a thiophene-substituted and a pyrrole-substituted fatty acid in four different starting configurations each are examined to explore the role of starting conformation and fatty acid structure on the motion and interactions of the ligand and protein.   In addition, methods for working effectively with undergraduate students at a PUI to conduct meaningful research in computational chemistry will be discussed.

Molecular dynamics simulations of fatty acid binding protein complexes: Computational chemistry at a PUI

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.