COMPUTATIONAL STUDY OF LIGAND PROTEIN INTERACTION: HIV STRUCT BASED DRUG DESIGN

$273P41FY2000RRNIH

University Of California San Francisco, San Francisco CA

Investigators

Linked publications & trials

Paper 39713412 Paper 39553940 Paper 39548826 Paper 39253485 Paper 39030416 Paper 38690801 Paper 38617273 Paper 38562713 Paper 38391029 Paper 38351080 Paper 38227666 Paper 38168172 Paper 38168038 Paper 38011569 Paper 37398295 Paper 36346431 Paper 36040254 Paper 35700955 Paper 35606511 Paper 35069571 Paper 35023662 Paper 34948166 Paper 34889960 Paper 34467357 Paper 34311129 Paper 33087276 Paper 32913117 Paper 32350111 Paper 30601716 Paper 29222970 Paper 29211988 Paper 28871556 Paper 28871552 Paper 28590477 Paper 28257700 Paper 27908751 Paper 27885823 Paper 27613871 Paper 27557444 Paper 27537504 Paper 27331778 Paper 27167687 Paper 26922228 Paper 26911287 Paper 26876147 Paper 26837391 Paper 26789761 Paper 26789758 Paper 26745530 Paper 26743208 Paper 26606292 Paper 26513823 Paper 26392486 Paper 26333660 Paper 26304117 Paper 26301601 Paper 26044118 Paper 26038302 Paper 26038232 Paper 25809480 Paper 25792539 Paper 25768529 Paper 25501940 Paper 25450177 Paper 25393646 Paper 25347186 Paper 25267529 Paper 25236489 Paper 25101801 Paper 25089370 Paper 25085313 Paper 25023485 Paper 24991000 Paper 24859038 Paper 24856833 Paper 24779348 Paper 24727133 Paper 24714126 Paper 24619609 Paper 24516137 Paper 24477690 Paper 24379376 Paper 24361271 Paper 24359247 Paper 24311578 Paper 24194526 Paper 24161732 Paper 24140596 Paper 24128175 Paper 24010878 Paper 23999392 Paper 23956109 Paper 23932360 Paper 23911417 Paper 23893342 Paper 23877444 Paper 23834438 Paper 23788528 Paper 23762236 Paper 23754381

Abstract

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.

View original record on NIH RePORTER →