I designed peptide therapeutics and wrote scientific software at CMD Bioscience.
Postdoctoral Research at AstraZeneca
I investigated the role of water in protein-ligand interactions as well as created and tested computational chemistry workflows.
I was involved in both molecular modeling and code development. These activities are hard to separate, because most of the code I developed was used to automate the modeling work.
A potential antibiotic target O-acetylserine sulfhydrylase (OASS) catalyzes the last reaction in the biosynthesis of cysteine in bacteria and plants. It is inhibited by another protein, serine acetyltransferase (SAT). I worked on probing the binding site of OASS with pentapeptides similar to the carboxy treminus of SAT.
Prediction of Which Tyrosines Get Nitrated By Ionizing Radiation
Building a Computational Titration Web Application
We built a hint!®-based web application for analysis of protonation states in protein-ligand complexes.
Visualization of MD Trajectories
We have experimented with a novel way to visualize molecular dynamics trajectories, that went beyond traditional 2D RMSD plots.
Developing Radiation Sensitizers for the Treatment of Glioma Tumors
Recent experiments have shown that the attachment of SHP2 to EGFR can help in radiation treatment of glioma tumors. We were developing an activator of SHP2.
Discovery of Antiviral Agents
We have searched 3D databases for the inhibitors of parainfluenza fusion protein.
Automating the Work of Other Group Members
I helped to speed up the work of other group members by writing various scripts and programs to automate calculations. This made a difference between analyzing tens of compounds and thousands of compounds.