"Martin Karplus" . "Enhanced sampling"@en . "10e05db1c7fcc866c8d4b2606b70d439" . "Postdocking analysis"@en . . "Binding mode evaluation"@en . "Karplus" . "Drug design"@en . "Martin" . "Macrolide"@en . "Heat shock protein"@en . "Flexible ligand docking"@en .