Detalle de: Linear interaction energy: Method and applications in drug design
| Title | Linear interaction energy: Method and applications in drug design |
| Abstract |
A broad range of computational methods exist for the estimation of ligand-protein binding affinities. In this chapter we will provide a guide to the linear interaction energy (LIE) method for binding free energy calculations, focusing on the drug design problem. The method is implemented in combination with molecular dynamics (MD) sampling of relevant conformations of the ligands and complexes under consideration. The detailed procedure for MD sampling is followed by key notes in order to properly analyze such sampling and obtain sufficiently accurate estimations of ligand-binding affinities. |
| Apa Reference | Gutiérrez-de-Terán, H., & Åqvist, J. (2011). Linear Interaction Energy: Method and Applications in Drug Design. Computational Drug Discovery and Design, 305–323. 10.1007/978-1-61779-465-0_20 |
| Doi | 10.1007/978-1-61779-465-0_20 |
| Publication Date | 24 Nov 2011 |
| Publication Type | Book / chapter |
| Researcher | Hugo Gutiérrez de Terán Castañón |
| Ontology | Biomolecular simulation, Drug Discovery and design, Molecular Interactions/Docking |
| Research Groups | Computational Biochemistry of Membrane Receptors |
| Tools |