The MacroModel© molecular modeling software package allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of molecules in vacuo or in solution, and to display and examine graphically the results of the modeling calculations. Energy calculations use MM2*, MM3*, AMBER* or OPLSA* force fields, and an analytical GB/SA continuum treatment for solvation. Energetic processes are monitored interactively by MacroModel and can include multiple simultaneous tasks. Energetic calculations may be carried out on full structures or substructures prepared with the MacroModel substructure editor.
Carol Parish
Distributed Chemical Graphics/Columbia University
1326 Carol Road
Meadowbrook, PA 19046
USA
212-854-5143
212-678-9039 (fax)
carol@still3.chem.columbia.edu
For applications in related solution areas, see the following indices: Catalyst Design, Computational Chemistry, Computer-Aided Modeling, Computer-Aided Molecular Design, Medicine and General Biology, Molecular Modeling, Pharmaceuticals, Plastics Design, the developer index for Distributed Chemical Graphics/Columbia University and the market segment index for Chemistry, Biochem, Biotech, Materials.
MacroModel is a Copyright of Columbia University
