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GTC ON-DEMAND

Life & Material Science
Presentation
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Acceleration of a Molecular Modelling Code for the Analysis and Visualization of Weak Interactions between Molecules
Abstract:
At the interface between Chemistry, HPC and Biochemistry, this research work aims at exploiting the recent analysis method, "NCI" (Non Covalent Interactions), for molecular docking simulations using a new software, AlgoGen, within Drug-Design studies. NCI is a breakthrough in the field. The use of a GPU to accelerate this scientific application is very attractive in view of exploiting NCI in molecular docking, which is a very challenging tool in Medicinal Chemistry. A first GPU-accelerated version of the NCI code is proposed here.
 
Topics:
Life & Material Science
Type:
Talk
Event:
GTC Silicon Valley
Year:
2015
Session ID:
S5785
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