A new method, protein–ligand QM-VM2 (PLQM-VM2), to calculate protein–ligand binding free energies by combining mining minima, a statistical mechanics end-point-based approach ... at chosen levels of ...

Department of Physical Chemistry, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany Department of Physics, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, ...