Fast and reliable evaluation of the hydrogen bond potential energy has a significant impact in the drug design and development since it allows the assessment of large databases of organic molecules in virtual screening projects focused on a protein of interest. Semi-empirical force fields implemented in molecular docking programs make it possible the evaluation of protein-ligand binding affinity where the hydrogen bond potential is a common term used in the calculation. In this chapter, we describe the concepts behind the programs used to predict hydrogen bond potential energy employing semi-empirical force fields as the ones available in the programs AMBER, AutoDock4, TreeDock, and ReplicOpter. We described here the 12-10 potential and applied it to evaluate the binding affinity for an ensemble of crystallographic structures for which experimental data about binding affinity are available.
CITATION STYLE
Bitencourt-Ferreira, G., Veit-Acosta, M., & de Azevedo, W. F. (2019). Hydrogen bonds in protein-ligand complexes. In Methods in Molecular Biology (Vol. 2053, pp. 93–107). Humana Press Inc. https://doi.org/10.1007/978-1-4939-9752-7_7
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