Simulation of Ligand Transport in Receptors Using CaverDock

Authors

Hozzova, J., Vavra, O., Bednar, D., Filipovic, J.

Book

PROTEIN-LIGAND INTERACTIONS AND DRUG DESIGN, METHODS IN MOLECULAR BIOLOGY: 105-124

Editor

Ballante F. (Ed.)

Publisher

Humana, New York

Abstract

Interactions between enzymes and small molecules lie in the center of many fundamental biochemical processes. Their analysis using molecular dynamics simulations have high computational demands, geometric approaches fail to consider chemical forces, and molecular docking offers only static information. Recently, we proposed to combine molecular docking and geometric approaches in an application called CaverDock. CaverDock is discretizing enzyme tunnel into discs, iteratively docking with restraints into one disc after another and searching for a trajectory of the ligand passing through the tunnel. Here, we focus on the practical side of its usage describing the whole method: from getting the application, and processing the data through a workflow, to interpreting the results. Moreover, we shared the best practices, recommended how to solve the most common issues, and demonstrated its application on three use cases.

Full text

Citation

Hozzova, J., Vavra, O., Bednar, D., Filipovic, J., 2021: Simulation of Ligand Transport in Receptors Using CaverDock. In: Ballante F. (Ed.), Protein-Ligand Interactions and Drug Design, Methods in Molecular Biology, Humana, New York, pp. 105-124.

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