| 摘要 |
This invention is a method for equilibrium solvation-site analysis for biomolecules. The method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. The analysis of these distributions extracts highest likelihood poses of solvent as well as localized entropies, enthalpies and solvation free energies. As a test system we used a structure of HIV-1 protease bound to KNI-272 where excellent structural and thermodynamic data is available for comparison. The results, obtained within minutes, show systematic agreement with available experimental data. Further, our results are in good agreement with established simulation-based solvent analysis methods. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement. |
