Multiscale methods for nanochemistry and biophysics in solution

► 3D-RISM-KH molecular solvation theory coupled with MD simulation for biomolecules. ► Analytically accounts for statistics of solvation, rare solvent and ligand events. ► MD/3D-RISM-KH multiscale method is implemented in Amber package. ► MM/3D-RISM-KH post-processing instead of MM/GB(PB)SA with empirical non-polar terms. ► 3D maps of ligand binding affinity for drug design. Binding of thiamine to lipoprotein MG289. ► Microscopic solvation properties of GLIC ion channel in lipid bilayer.