Protein-like Folding in a Simple Polymer Model Mark P. Taylor, Hiram College, DMR 0804370

1. Protein-like Folding in a Simple Polymer ModelMark P. Taylor, Hiram College, DMR 0804370 The design of many new environmentally responsive or "smart" materials is based on conformational transitions (i.e., changes in shape and overall size) of polymer molecules. For such applications one desires very sharp on/off transitions similar to the all-or-none folding of a protein. We have recently discovered this type of transition in a simple flexible polymer model with short-range interactions [1,2]. Using advanced computer simulation techniques we are able to explore the full set of possible chain conformations including completely folded states and very rare transition states. Thus we are able to map out a folding pathway for the chain. Our next step is to combine this work with our previous solvation potential methods [3,4] to study conformational transitions of macromolecules in a dense solvent environment. [1] Taylor, Paul, & Binder, Phase transitions of a single polymer chain, J. Chem. Phys. 131,114907 (2009). [2] Taylor, Paul, & Binder, Two-state protein-like folding of a homopolymer chain, Physics Procedia 4, 151 (2010). [3] Taylor & Petersen*, Solvation potentials for flexible chain molecules in solution, J. Chem. Phys. 127, 184901 (2007). [4] Taylor & Adhikari*, Conformation of a flexible chain in explicit solvent, J. Chem. Phys. 135, 044903 (2011). * denotes Hiram undergraduate coauthor

2. Protein-like Folding in a Simple Polymer ModelMark P. Taylor, Hiram College, DMR 0804370 One of the important goals of this NSF funded research program is to engage undergraduate students in a meaningful way in scientific research. Our research students benefit from the the strong ties between their classroom learning and this research program and they see that science is a realistic professional option to be pursued. Thus far, six students who worked on this project have graduated and five of these are currently pursuing graduate study in physics (at Univ. of Akron, Univ. of New Hampshire, Virginia Commonwealth, Case Western, and Kent State Universities). At Hiram we emphasize that science is a community of scholars. Throughout the summer, our science faculty and student researchers exchange ideas and learn about each other's research at our weekly cookouts and journal club meetings. Hiram students presenting on this project at the 2011 APS March Meeting, the Fall 2011 Hiram College Research Symposium, and the Ohio Section APS 2011 Fall & 2012 Spring meetings. Student & faculty researchers at weekly summer picnics and journal club.