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Determining the complete set of ligands' binding/unbinding pathways isimportant for drug discovery and to rationally interpret mutation data. Here wehave developed a metadynamics-based technique that addressed this issue andallows estimating affinities in the presence of multiple escape pathways. Ourapproach is shown on a Lysozyme T4 variant in complex with the benzenemolecule. The calculated binding free energy is in agreement with experimentaldata. Remarkably, not only we were able to find all the previously identifiedligand binding pathways, but also we uncovered 3 new ones. This results wereobtained at a small computational cost, making this approach valuable forpractical applications, such as screening of small compounds libraries.

Exhaustive Search of Ligand Binding Pathways via Volume-based Metadynamics