Research Opportunities in Computational Chemistry with Rob Whitnell
Student research opportunities in computational chemistry, information technology, and computer graphics/visualization
What I’m looking for
Students with an interest in chemistry, computer programming, computer graphics, and/or information technology who want to work on research projects in these areas. Independent study credits are available.
What I’m interested in
Computer modeling and visualization to explore a number of areas including:
How does energy flow from the surroundings into chemical reactants to drive a chemical reaction?
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Why are antibodies able to very specifically recognize particular molecules or peptides to the exclusion of very similar molecules?  Crystal structure (Ofek, et al., http://www.rcsb.org, PDB ID 1tjg) of the gp41 epitope bound to the anti-HIV-1 antibody 2F5. |
Crystal structure (Verschuren and Dijkstra, http://www.rcsb.org, PDB ID 2dhc) of the substrate 1,2-dichloroethane (carbon in cyan, chlorine in red) bound in the active site of haloalkane dehalogenase. The enzyme catalyzes an SN2 reaction that degrades the substrate to 2-chloroethanol.What are the most likely conformations of peptides such as trans-membrane helices in physiological conditions? |
 Intramolecular hydrogen bonding in trans-membrane helix 7 of the cannabinoid receptor CB1 as calculated using the method of Conformational Memories (Guarnieri and Weinstein, JACS, 1996). Recent extensions to this method improve the ability to predict the intrahelix hydrogen bonding of serine to the helix backbone (Whitnell, Hurst, Reggio and Guarnieri, J. Comput. Chem., 2007). |
| Suppose we have a collection of objects, like similarly shaped molecules or comparable colleges. How can we group them into clusters of most closely related objects? | How can we make computer simulations on proteins in realistic environments run faster, either by simplifying the molecules or using more computer processors? | How can we best visualize all the data that comes out of this work? |
Who can participate
Guilford College and Early College at Guilford students who:
- Have an interest in chemistry and/or computing
- Are very comfortable in working with computers
- Can commit at least several hours per week to research
- Can commit 1-2 hours per week to research meetings
If you’re interested, contact:
Rob Whitnell
Associate Professor of Chemistry
Guilford College
rwhitnel@guilford.edu
336-316-2295