Research Projects Supported by HKU's High Performance Computing Facilities
 
Researcher:
Miss Lihong Hu, Department of Chemistry
 
Project Title:
A Novel Computational Tool-Combine Quantum Mechanical and Neural Networks Methods
 
Project Description:

Develop a novel tool combined quantum mechanical method and neural networks and its applications for chemical system properties and drug design.
 
Project Duration:
Two years
 
Project Significance:

The method is aimed to develop a new way to improve the first-principles calculation, and also use to design new drugs. This research has very important academic and application value. Especially, the drug design project is established to do theoretical research, which is significant for new drug developing in Hong Kong.
 

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Results Achieved:

Publications of this project:

1. Combined first-principles calculation and neural-network correction approach for heat of formation, L. H. Hu, X. J. Wang, L. H. Wong and G. H. Chen, J. Chem. Phys., 2003, 119, 11501

2. A combined first-principles calculation and Neural Networks correction approach for evaluating Gibbs energy of formation, X. J. Wang, L. H. Hu, L. H. Wong and G. H. Chen, Molecular Simulation, 2004, 30, 9
 
Remarks on the Use of High Performance Computing Cluster:

Chemical systems have been calculated in the HPC Cluster. These machines are very efficient and have large space because of parallel and high speed of the computer.
 
Email Address:
hula@hkusua.hku.hk
 

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