- MoMA-LigPath: a web server to simulate protein-ligand unbinding. Nucleic Acids Research, 41(W1):W297-W302, 2013
Publications describing the method
- A path planning approach for computing large-amplitude motions of flexible molecules. Bioinformatics, 21(Suppl.1):i116-i125, 2005.
- Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method. Physical Chemistry Chemical Physics, 12(29):8268-8276, 2010.
Publications showing applications
- Structure-controlled lipase enantioselectivity investigated by a path planning approach. ChemBioChem, 9:1308-1317, 2008.
- Control of lipase enantioselectivity by engineering the substrate binding site and access channel. ChemBioChem, 10:2760-2771, 2009.