Research Projects

The Materials Modeling Research Cluster (MMRC) works closely with the Institute for Science and Engineering Simulation (ISES).

View this video for a short explanation on the what ISES does.

Computational Study of Methane C-H Activation by First-Row Late Transition Metal LnM=E 
(M: Fe, Co, Ni) Complexes

Aaron Pierpont and Dr. Tom Cundari recently published their Computational Study of Methane C-H Activation by First-Row Late Transition Metal LnM=E (M: Fe, Co, Ni) Complexes in the ACS journal: Inorganic Chemistry. The article is featured as the cover article for the journal. 

A quote from the abstract: 
Methane functionalization via LnM═E active species (Ln = β-diketiminate, dihydrophosphinoethane; M = Fe−Ni, E = NCF3, NCH3, O) through a hydrogen atom abstraction (HAA)/radical rebound (RR) mechanism is calculated to be thermodynamically and kinetically feasible. The enthalpies of each reaction decrease in the order Fe > Co > Ni and with the proximity of CF3 supporting ligand substituents (“fluorination”) to the metal center.  

You can find the article here.
Or view the pdf here. 

Toward Greener Carbon Capture Technologies: 
A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins
Dr. Michael Drummond's latest article, "Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins," is featured in the ClimateWire section of the New York Times. Check it out at nytimes.com.

by Drs. Drummond, Wilson, and Cundari 
Dr. Michael Drummond, along with Drs. Angela Wilson and Thomas Cundari, published a new article on December 30, 2009 titled: Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins". This publication is featured in the ACS News Service Weekly PressPac: February 03, 2010, which states: "Carbon dioxide from industrial smokestacks could be captured with eco-friendly proteins developed with a technique long used to discover new medicines."                 

A quote from the abstract: 
"Successful sequestration of emitted carbon dioxide is a crucial ingredient in addressing rising atmospheric CO2 concentrations, but current CO2 capture technologies are often corrosive and can generate hazardous waste. Inspiration for more environmentally friendly sequestration is sought in Nature by searching for common patterns by which proteins bind CO2. Specifically, three-dimensional functional group patterns responsible for binding CO2are extracted from the few protein-CO2 complexes that have been characterized by X-ray Crystallography." 

You can find the article here.

View the ACS write up here.