Postdoctoral Research at AstraZeneca
I am investigating the role of water in protein-ligand interactions as well as creating and testing 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.
Prediction of Which Tyrosines Get Nitrated By Ionizing Radiation
Antibiotics Discovery
O- acetylserine sulfhydrylase-A (OASS-A) catalyzes the last reaction in the biosynthesis of cysteine in bacteria and plants. It is inhibited by another protein, serine acetyltransferase (SAT). We are trying to discover novel antimicrobial agents by searching 3D databases for small molecule analogs of SAT that can reversibly inhibit OASS-A.
Building a Computational Titration Web Application
We a re building a hint!®-based web application for analysis of protonation states in protein-ligand complexes.
Visualization of MD Trajectories
We are experimenting with a novel way to visualize molecular dynamics trajectories, that goes 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 are developing an activator of SHP2.
Discovery of Antiviral Agents
We are searching 3D databases for the inhibitors of parainfluenza fusion protein.
Automating the Work of Other Group Members
I am helping to speed up the work of other group members by writing various scripts and programs to automate calculations. This can make a difference between analyzing tens of compounds and thousands of compounds.
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