Speaker
Dr
Zilvinas Rinkevicius
(Department of Theoretical Chemistry, KTH)
Description
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods combined with
molecular dynamics simulations for conformational sampling provides a unique
opportunity to understand action mechanisms of optical and magnetic probes at the
microscopic level. These methods are capable to predict optical and magnetic
properties of biomarkers in solution and in protein environments with sufficient
accuracy in order to enable design and tuning of biomarkers for fluorescence,
phosphorescence and electron paramagnetic resonance detection based on first
principles. This poster describes state of art QM/MM methods designed for
computation of linear and non-linear molecular properties. An implementation in the
DALTON molecular program is presented and a future development of these
methods are outlined with focus on massive multi-layer parallelization on modern
multicore clusters and emerging heterogenous CPU/GPU systems. We also describe
potential applications of QM/MM methods in connection with ScalaLife EU FP7 project.
Primary authors
Prof.
Hans Ågren
(Department of Theoretical Chemistry, KTH)
Dr
Zilvinas Rinkevicius
(Department of Theoretical Chemistry, KTH)
