Computer-Aided Drug Design
| Name | Computer-Aided Drug Design |
|---|---|
| Description | Ab-initio Electronic Structure Computation through LSDALTON Code |
| Project financing | PRACE |
| Is active | No |
| Start date | 2012-11-01 |
| End date | 2014-06-30 |
This project aims for enabling the large-scale ab-initio electronic structure calculation for drug design. NSC takes the role of enabling and improving the LSDALTON code for this simulation in the Tier-0 level. The project consists of two phases: the first phase is dedicated to concretely designing the work plan (due May, 2013), and the second phase is dedicated for the actual product according to the plan at the first phase.
This project is a task under PRACE 3IP WP7.1.C.
Members
| Centre | Role | Field | |
|---|---|---|---|
| Soon-Heum Ko (NSC) | NSC | Application expert | Computational fluid dynamics |
| Torben Rasmussen (NSC) | NSC | Application expert | Computational chemistry |
