We develop and use simulation tools to optimize the design of enhanced materials and devices from the nanoscale (at the molecular level). Below are some highlights from our interest areas.
Health and Safety
We are working on predicting how molecular systems can impact the health and safety of living systems. Specific current focus areas include nanotoxicology and the development of nanobiosensors.
- D Chang, M Goldsmith, R Tornero-Velez, Y Tan, C Grulke, E Ulrich, A Lindstrom, M Pasquinelli, J Rabinowitz, and C Dary, “In Silico Strategies for Modeling Stereoselective Metabolism of Pyrethroids,” in Parameters for Pesticide QSAR and PBPK/PD Models for Human Risk Assessment, ACS Books, 1099 (16): 245–269 (2012). DOI: 10.1021/bk-2012-1099.ch016
- JR Rabinowitz, M-R Goldsmith, SB Little, MA Pasquinelli, “Computational molecular modeling for evaluating the toxicity of environmental chemicals: Prioritizing bioassay requirements,” Environ. Health Perspect. 116, 573-577 (2008). DOI:10.1289/ehp.11077
- A Zöllner, MA Pasquinelli, R Bernhardt, and DN Beratan, “Protein phosphorylation and intermolecular electron transfer: A joint experimental and computational study of a hormone biosynthesis pathway,” J. Amer. Chem. Soc. 129, 4206-4216 (2007). DOI: 10.1021/ja064803j
- JL Perry, MR Goldsmith, TR Williams, K Radick, T Christenson, J Gorham, MA Pasquinelli, EJ Toone, DN Beratan, and JD Simon, “Binding of warfarin influences the acid-base equilibrium of H242 in Sudlow Site I of human serum albumin,” Photochemistry and Photobiology 82, 1365-1369 (2006). DOI: 10.1562/2006-02-23-RA-811
- MA Pasquinelli and DN Beratan, “Theoretical studies of the effects of phosphorylation on protein electron transfer chains,” Biophysical Journal 84(2) Supplement: 149A-150A (2003).
- NC State Research and Innovation Seed Funding
- U.S. Environmental Protection Agency