Alex Marchut
Ph.D. in Chemical Engineering (January 2006)North Carolina State University
M.S. in Chemical Engineering (December 2002)
North Carolina State University
B.S.E. in Chemical Engineering (May 2000)
University of Pennsylvania
Research Area: Computer Simulation of Polyglutamine Aggregation
Advisor: Carol K. Hall
Systems of Interest: |
Methods: |
|
|
Abstract:
Aggregation of polyglutamine peptides in the brain is either a cause or an associated symptom of many neurodegenerative disorders such as Huntington disease. Important information about these aggregates may be found by computer simulation because of the molecular detail that only these simulations can provide. I am therefore investigating the aggregation of model polyglutamine peptides using computer simulation techniques developed in Professor Hall's research group.
I have developed a simplified model of polyglutamine that includes the most important types of intra- and inter- molecular interations, such as hydrogen bonding and the hydrophobic interaction, yet allows the folding process to be simulated in a reasonable time frame. The model is being used to examine the folding of an isolated polyglutamine peptide as well as groups of several polyglutamine peptides and the results are being compared to experiments
Resume
Publications
L. A. F. Coelho, A. Marchut, J. V. de Oliveira, and P. B. Balbuena, "Theoretical Studies of Energetics and Diffusion of Aromatic Compounds in Supercritical Carbon Dioxide," Industrial and Engineering Chemistry Research, 39, 227 (2000).
H. D. Nguyen, A. J. Marchut, and C. K. Hall, “Solvent Effects on the Conformational Transition of a Model Polyalanine Peptide,” Protein Science, 13, 2909 (2004).
C. K. Hall, H. D. Nguyen, A. J. Marchut, and V. Wagoner “Protein Aggregation Simulations: A Review,” to appear in “Misbehaving Proteins: Protein (Mis)Folding, Aggregation and Stability,” R. M. Murphy and A. M. Tsai, Eds., Kluwer Academic Press, 2005.
A. J. Marchut and C. K. Hall, “Spontaneous Formation of Annular Structures Observed in Molecular Dynamics Simulations of Polyglutamine Peptides” Computational Biology and Chemistry, accepted.
A. J. Marchut and C. K. Hall “Solvent Effects on the Aggregation of Model Polyglutamine Peptides” Biophysical Journal, accepted.
A. J. Marchut and C. K. Hall “Effects of Chain Length on the Aggregation of Model Polyglutamine Peptides” Proteins submitted.
Presentations
H. D. Nguyen, A. J. Marchut, and C. K. Hall, “Molecular dynamics simulations of protein aggregation including fibril formation,” poster presented at Fourth Biannual Triangle Biophysics Symposium, Chapel Hill, NC, November 2002.
A. J. Marchut and C. K. Hall, “Polyglutamine Aggregation Simulations: Development of an Intermediate Resolution Protein Model,” oral presentation at American Institute of Chemical Engineers Annual Conference, San Francisco, CA, November 2003.
A. J. Marchut and C. K. Hall “Simulation of Polyglutamine Aggregation With An Intermediate Resolution Protein Model- Preliminary Results,” poster presented at FASEB Amyloid Conference 2004.
A. J. Marchut and C. K. Hall, “Simulation of Polyglutamine Aggregation With An Intermediate Resolution Protein Model,” oral presentation at American Institute of Chemical Engineers Annual Conference, Austin, TX, November 2004.
A. J. Marchut and C. K. Hall, “Simulation of Polyglutamine Aggregation With An Intermediate Resolution Protein Model,” poster presented at Thermo 2005, College Park, MD
A. J. Marchut and C. K. Hall, “Simulation of Polyglutamine Aggregation With An Intermediate Resolution Protein Model,” oral presentation at American Institute of Chemical Engineers Annual Conference, Cincinnati, OH, November 2005.