Center for Advanced Theory and Molecular Simulation
Primary Research Groups
The Hammes-Schiffer group centers on the development and application of theoretical and computational methods for describing chemical reactions in condensed phases and at interfaces. The group is divided into three general areas: proton-coupled electron transfer reactions, enzymatic processes, and non-Born-Oppenheimer electronic structure methods. The overall objective is to elucidate the fundamental physical principles underlying charge transfer reactions. Their theories also assist in the interpretation of experimental data and provide experimentally testable predictions.
The Hirata group research objective is to push the limits of quantitative theories and computing technology to interpret and sometimes predict the properties and transformations of molecules, polymers, and solids computationally. We develop new mathematical methods and computational algorithms to make the fundamental equations of motion of chemistry, which are high-dimensional partial differential equations with complex boundary conditions, tractable for numerical solutions. To this end, we study the mathematical structure of wave functions of molecules and solids in various states and asymptotic behavior of inter-particle interactions at short and long ranges. The resulting predictive computational methods and software that implements them have the potential of becoming an independent method of discovery in addition to being an essential interpreter of experimental results.
The Luthey-Schulten group research focuses on establishing a statistical mechanical framework to study protein structure prediction and protein folding. This work focuses on developing optimized energy functions for protein tertiary structure prediction and using them along with other computational tools and approaches to compare across various genomes the structure and function of proteins involved in key metabolic pathways. A more recent research direction in chemical and physical principles of structural genomics includes the study of variation in the physical properties of DNA between coding and regulatory regions.
Work in Professor Makri's group involves the development of rigorous, highly accurate simulation methods for studying the quantum dynamics of condensed phase systems. During the 1990s, Makri and her coworkers developed the first numerically exact methodology for studying the evolution of dissipative quantum systems, which shed light on chemical reaction dynamics and biological electron transfer and was adopted by many groups world-wide. Recent work has led to the development of the quantum-classical path integral formulation, which enables the simulation of charge transfer reactions with unprecedented accuracy. Application of the methods developed in Makri’s group span a broad range of disciplines and include chemical reaction dynamics, tunneling, exciton transport and control, as well as processes in quantum fluids.