Quantum Mechanical Modeling of Cyclodextrins
Cyclodextrins are oligosaccharide rings made up of linked alpha-d-glucopyranose units. These structures (seen on the left) are called alpha-cyclodextrin, beta-cyclodextrin, and gamma-cyclodextrin and contain 6, 7, and 8 glucose units respectively. Cyclodextrins have been studied and used extensively as drug delivery vehicles given their hydrophobic interior and hydrophillic exterior. It is difficult to model these complexes using ab inito quantum methods and to study how they interact with different drugs given their large sizes. We are planning to apply a promising new ab initio method for treating large systems to accurately study the complexation of different drugs with these cyclodextrin molecules. This will lead to better utilization and understanding of cyclodextrins as drug carriers and excipients.
Acquaint yourself with this topic on wikipedia.
Acquaint yourself with this topic on wikipedia.
Our Research Computer Cluster
This Fall we set up a computer cluster to begin computational chemistry research. We are running a Rocks 6.1 based Emerald Boa (a Linux OS) Beowulf computer cluster. We are running about 10 machines (~50 CPUs) and have a dedicated research space. Ultimately we will be utilizing GAMESS to perform our scientific investigations. We have many plans to update this computer cluster as budget permits.
Rocks OS: User Guide
Burning Discs
Rocks OS: User Guide
Burning Discs
Our Quantum Chemistry Software
To Install GAMESS see here
alternate instructions - Installing GAMESS
Electronic Structure Theory Software
alternate instructions - Installing GAMESS
Electronic Structure Theory Software
Communicating Science
Ten Simple Rules for a Good Poster Presentation
Preparing a Poster for Presenting a Chemistry Topic
Scientific Poster Design from CCMR
Ten Simple Rules for Making Good Oral Presentations
See All "Ten Simple Rules" Papers
How to Give A Talk - Talk by Dr. Chris Cramer from University of Minnesota
Preparing a Poster for Presenting a Chemistry Topic
Scientific Poster Design from CCMR
Ten Simple Rules for Making Good Oral Presentations
See All "Ten Simple Rules" Papers
How to Give A Talk - Talk by Dr. Chris Cramer from University of Minnesota