From Atoms to Clusters and Proteins

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R. Stephen Berry of the University of Chicago is supported by the Theoretical and Computational Chemistry Program to carry out research that combines computation and analytic theory to address understanding the dynamics of increasingly complex systems at the microscopic level. The research falls into the following areas: (1) correlation of electrons in atoms, (2) structures and dynamics of small clusters and nonrigid molecules, (3) the relation between chaotic or regular dynamics and the kinetics of such systems, (4) the phase and phase changes of small systems, and how these are related to the phase transitions of different orders in bulk systems, (5) the topographies of many-dimensional potential surfaces and how these topographies determine the glass-forming or structure-seeking character of the substance, and (6) the application of the concepts and results of the preceding topics to the dynamics, folding, and relaxation of proteins. The overall objective of this project is to enhance the understanding of and application to systems comprised of tens to hundreds of thousands of atoms. The goals of this study include developing a picture of how clusters, nanoscale particles, and proteins or collections of proteins undergo changes, such as melting and structural changes, magnetic-to-nonmagnetic transitions, or reorganization associated with very controlled annealing that can optimize the yield of a desired morphology. Clusters are special forms of matter that lie between isolated atoms and molecules at one extreme and solid materials at the other extreme. Properties of clusters are important because they bridge these two limits, and can enable understanding of why and how substances organize into highly selective structures such as crystalline materials or properly-folded proteins. The outcomes of this research are anticipated to deepen the understanding of commonplace properties of matter, and impact applications in disciplines such as materials science and biology.