Principal Investigator

Deborah L Crittenden Research School of Chemistry, College of Science, The Australian National University

Project Title

Development of new computationally efficient methods for modelling proton transfer reactions in complex systems

Brief Description for General Publications

Proton transfer reactions are the key step in a large range of chemical and biological processes. Modifying these processes to produce, for example, more efficient enzymes or artificial photosynthetic systems requires a clear understanding of how they work, and the computational methods that are currently available to address these problems are either too inefficient or too inaccurate. This project combines recent advances in the emerging fields of molecular fragmentation and intracule functional theory to develop entirely new methods that will enable researchers to study larger complex systems for less computational effort. The software, hardware and technical support accessible through the National Facility will be invaluable for benchmarking currently available computational molecular dynamics methods, developing more efficient and accurate methods for calculating underlying potential energy surfaces and running large-scale MD simulations using these new methods.