Computationally efficient estimation of ligand-binding energy is still a challenge in the drug-discovery process. We have developed a protocol, termed as linear free energy response method, to estimate ligand-protein interaction energy. This method can speed up the calculation by about a factor of 10 with respect to free energy perturbation method. This method has been applied to HIV-complexes and biotin-complexes and encouraging results have been obtained. We are currently expanding this research by validating this method by applying it to other systems and improving this protocol by using continuum solvation models.

Agency
National Institute of Health (NIH)
Institute
National Center for Research Resources (NCRR)
Type
Biotechnology Resource Grants (P41)
Project #
5P41RR001081-23
Application #
6347887
Study Section
Project Start
2000-07-01
Project End
2001-06-30
Budget Start
1998-10-01
Budget End
1999-09-30
Support Year
23
Fiscal Year
2000
Total Cost
$273
Indirect Cost
Name
University of California San Francisco
Department
Type
DUNS #
073133571
City
San Francisco
State
CA
Country
United States
Zip Code
94143
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