#Maestro schrodinger how to#

Kalju Kahn, Department of Chemistry and Biochemistry, UC Santa Barbara. dialog in the Project menu give your project an unique name such that your work will not be overwritten by other students. , name your entry 'ETHANOL and hit Create to make this molecule part of your project. From Project menu, select ' Create Entry from Workspace.Examine the final structure and close the Builder window.Maestro provides many viewing options to accommodate the varied needs of different applications. Clean up the structure by clicking on the 'bath and bubbles' button for geometry cleanup. SchrР“В¶dinger is designed for developing state-of-the-art chemical simulation software for use in pharmaceutical, biotechnology, and materials science research.Rotate the molecule (middle button) to verify that the connectivity is correct.Add hydrogen to each heavy atom by selecting +H tool and clicking once on each heavy atom.Change the last atom from carbon to oxygen by opening Atom properties tag, selecting O from the Periodic Table, and then clicking on the atom you want to change.Pick the pen tool and click three times on the work area to mark the locations of the three heavy atoms.In the Edit menu, select Build or click on the 'Hammer' icon on the toolbar.Follow these steps to build the ethanol molecule:

You will be constructing an ethanol molecule, which you will use later for conformational analysis.

#Maestro schrodinger how to#

This tutorial illustrates how to build molecular structures with the Maestro Builder. Molecular mechanics or quantum mechanics calculations can be launched directly from the builder.Р”Р„bility to build molecular models with computers in an important skill for chemists who use computer-aided drug design.

MOLDEN gives the user the ultimate control over building the molecular structure: every distance, angle and dihedral can be specified in the Z-matrix editor.