Dr Paul Bauer from the GROMACS Development team at KTH will visit University of Oxford on 25 – 26 February 2019 to present talks on the following topics.
Trying to understand enzyme catalysis using QM/MM EVB: Example of epoxide hydrolysis
Monday 25th 9:30am, Wolfson room, CRL
On Monday, 25th Feb, he will give a talk on showcasing the Empirical Valence Bond (EVB) method by exploring the catalytic mechanism of an epoxide hydrolase enzyme. The EVB approach allowed to successfully decipher the preferred reaction pathways and the origin of the differences experimentally observed in reaction rates for different substrates.
GROMACS in the scope of BioExcel
Tuesday, 26th Feb at 11:00 JSR Room , PTCL
On Tuesday, 26th Feb, he will showcase the recent aspects of GROMACS development in the scope of the BioExcel project. The GROMACS project is at the moment one of the most popular molecular dynamics (MD) codes. It allows large scale, highly efficient MD simulations of biomolecular systems of any size. The BioExcel framework has allowed the funding of software developers in GROMACS and the development of a number of other major codes that are used to investigate biological systems. After the first three years, the focus on software engineering and improved stability has facilitated the release of new GROMACS versions with increased performance and support for new hardware architectures. With the extension of the project, it is hoped to continue this success story.