UCONGA: University Conformer Generation and Analysis
Nathaniel Gunby Final Ph.D. Seminar
Time & Place
Thu, 25 Aug 2016 13:00:00 NZST in Rutherford Room 531
All are welcome
How do we find conformers for molecules with several rotatable bonds which are not described well by forcefields? This talk will describe the development and implementation of a method called UCONGA, Universal Conformer Generation and Analysis, that can generate conformer ensembles for all moderately-sized molecules, including ring conformers, regardless of elemental composition. In addition, the UCONGA program can analyze conformer ensembles, grouping similar conformers together so that representative or unusual conformers can be selected for further study. The program can also be used to filter the conformer ensemble so that no two conformers are too similar to each other.
This talk will also describe the benchmarking of the UCONGA method, thus proving that it can reliably generate experimentally relevant conformers. Three in-depth case studies on a variety of systems will be presented to explore the abilities and limitations of the UCONGA method in more detail