## Research Abstracts Online

January
2008 - March 2009

### University of Minnesota Twin Cities

Institute of Technology

School of Mathematics

Institute for Mathematics and Its Applications

## PI: Markus Keel

### Mathematics of Molecular and Cellular Biology; Mathematics of Chemistry

The Institute for Mathematics and Its Applications (IMA) provides post-doctoral fellowships to researchers in advanced mathematics. There have been two such programs during this period. During academic year 2007–2008, the IMA hosted a program aimed at promoting the development of a quantitative body of theory for biology, especially in modeling nucleic acids, proteins, and cellular physiology and function. The program had three main focus areas: nucleic acid organization, structure, and function, and the interaction between DNA and RNA in the production of proteins and the orchestration of cellular metabolism; protein structure and function; and the mathematics of cellular physiology.

The focus for academic year 2008–2009 is the mathematics of chemistry. Computational chemistry has reached a stage of development where many chemical properties of both simple and complex systems may be computed more accurately, more economically, or more speedily than they can be measured. The advances in chemical theory and computations have built on interfaces with a number of areas of mathematics, including differential equations, linear and nonlinear algebra, optimization theory, probability theory, stochastic analysis, sampling theory, complex analysis, geometry, group theory, and numerical analysis. Further progress in computational chemistry will require that the ties between chemistry and mathematics be strengthened. The time is now ripe for the chemistry and mathematics communities to examine some of these problems together. This has not only the potential for an immense impact on chemistry but also the potential to open up new areas in mathematics, with nonlinear benefits similar to those that have occurred in fluid mechanics.

This IMA program focuses on issues in electronic structure, dynamics, and statistical mechanics, including both the mathematical underpinnings of modern molecular modeling and simulation and practical issues in state-of-the-art applications. Applications areas will include organic and inorganic chemistry, biochemistry, solid-state chemistry, nanochemistry, advanced materials, photochemistry, catalysis, and environmental chemistry.

### Group Members

Daniel Dix, Visiting Researcher

Christopher Fraser, Computer Science Professional Program, University of Chicago, Chicago, Illinois

Anton Leykin, Research Associate

Vasileios Maroulas, Research Associate

Erkan Tuzel, Research Associate