Computer-Aided Drug Design

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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
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