Chemical Synthesis and Characterization Services
Computational Chemistry
RTI chemists use computational chemistry to visualize and model the chemical, physical, and biological properties of chemical substances before they are actually synthesized. As a predictive tool, we use computational methods to perform conformational analysis, pharmacophore development, and in silico studies. As a retrospective tool, we use computational chemistry to model and explain the observed biological activity of chemical substances.
RTI's chemists have had great success using computational chemistry to design new sub-receptor-specific opioid ligands, explain the stereo-selectivity of phenycyclidine analogs, design natural product derivatives for binding to the acetylcholinesterase active site, model the details of the binding of tropane analogs to the dopamine transporter, and examine the conformational behavior of cannabinoid analogs.
Contact: Wayne Mascarella