Dear All,

We were in the process of optimizing the code and also implementing ways to make the Free Energy of Binding calculations efficient as well as scientifically robust as we had some issues due to the instability in the Molecular Dynamics Simulation while running the dengue and west nile re-scoring calculations.

Now we are in the process of submitting alpha test calculations and once they are in place, then we are planning to run the following calculations -
1. Re-scoring Free energy of binding calculations for first 2000 ligands from the results of the virtual screen with Autodock Vina and Maybridge and Chembridge Libraries (different than the phase 1 calculation because they used Autodock 4 and different library)
2. We also have put together another 600,000 compound library (with important libraries and drug like properties as criteria) that we are currently screening for dengue and westnile and we are planning to do 2000 re-scoring calculations from those results too.

Scientifically this is a very challenging and satisfying project and I appreciate all your contributions and I sincerely will try to do my best to make this project a huge success. Will keep updating my progress.

Thank you all,
Dr. Usha Viswanathan
Post-doctoral fellow
Prof. Stanley Watowich's lab
UTMB