Structure of water at interfaces with nanometer solutes and bioenergetics

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Dmitry Matyushov of Arizona State University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division to develop theoretical methods to study the structure and dynamics of the protein-water interface. The main focus of this research is on the connection between electrostatic properties of hydrated proteins and efficiency of electron transport in biology. Redox proteins are employed by living systems to transport electrons across the cellular membrane. This process is a major step in the overall bioenergetics of the cell. The fundamental efficiency bottleneck of energy chains of biology is rooted in the conflicting requirements of long-distance electron transport and low energy input. Results from Matyushov's research group offer a potential resolution to this conundrum, providing a connection between sequence and fold of proteins, dictated by selection, and their function as electron carriers. The PI has proposed that protein-water interfaces have developed to produce the statistics and dynamics of electrostatic fluctuations distinct from those observed for small molecules. Globular redox proteins are studied to clarify the origin of their unusual electrostatic properties. Theories of non-Gaussian interfacial fluctuations are being developed and tested against numerical computer simulations and laboratory experiments. The structure of water at the nanometer interface is of broad importance for the understanding of life. All energy of life depends on efficient trans-membrane electron transport, either in photosynthetic reaction centers or mitochondria. The problems addressed by this proposal will affect a number of disciplines where water-mediated interactions are critical. The proposed work integrates with educational effort to establish a program in theoretical biological physics/chemistry, including the development of undergraduate and graduate courses, weekly seminars, poster sessions, and annual workshops.