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Software

Yeti^X

Yeti is a molecular mechanics program for modeling proteins and small-molecule protein complexes. It features a directional potential function for H-bonds and metal-ligand interactions and allows for H-bond network orientation as well as for protein solvation. The metal-center function has been calibrated for Zn(II), Co(II), Cu(II), Ca(II), Mg(II), Ni(II), Fe(II), and Fe(III). It allows for the simulation of tetrahedral, square-planar, square-pyramidal, trigonal-bipyramidal and octahedral coordination as well as for dynamic ligand-metal charge transfer.

Current version: 8.3
Authors: Max Dobler and Angelo Vedani
Computer platforms: Mac OS X, Linux, Windows

References:

• ChemMedChem. 2010, 5, 2088–2101   View abstract
• ChemMedChem. 2009, 4, 100–109   View abstract
• ChemMedChem. 2007, 2, 78–87   View abstract
• ChemMedChem 2006, 1, 73–81   View abstract
• J. Am. Chem. Soc. 1990, 112, 4759–4767   View abstract
• J. Am. Chem. Soc. 1991, 113, 5860–5862   View abstract