In our group computational tools have been used to solve problems associated with protein-ligand interactions and ligand-ligand interactions. One project we utilized these tools was to identify novel antibiotics for LpxC in Gram-negative bacteria. The other was to design molecular imprinting polymer for the detection of acetylcholine.<br/>In the first project, molecular dynamic simulations and docking studies were used for virtual screening of ligand database to identify a potential lead molecule that targets LpxC, a key enzyme in bacterial cell wall synthesis. In the second project computational modeling was used for <i>in silico</i> design of artificial sensor to detect acetylcholine. A small library of functional monomers was used in this study. DFT calculations were carried out to obtain electronic stabilization energy of acetylcholine-monomer complexes. Based on the stabilization energy values of the complexes, the best monomers were selected to design a molecular imprinting polymer.<br/>

Use of computational modelling to study protein-ligand interactions and ligand-ligand interactions

252nd National Meeting (2016)

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