| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5412412 | Journal of Molecular Liquids | 2011 | 12 Pages |
Abstract
⺠3D-RISM-KH molecular solvation theory coupled with MD simulation for biomolecules. ⺠Analytically accounts for statistics of solvation, rare solvent and ligand events. ⺠MD/3D-RISM-KH multiscale method is implemented in Amber package. ⺠MM/3D-RISM-KH post-processing instead of MM/GB(PB)SA with empirical non-polar terms. ⺠3D maps of ligand binding affinity for drug design. Binding of thiamine to lipoprotein MG289. ⺠Microscopic solvation properties of GLIC ion channel in lipid bilayer.
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Authors
Andriy Kovalenko, Nikolay Blinov,