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
MacroModel
Chemistry Department
Columbia University
3000 Broadway, MC3153
New York, NY 10027
USA
212-854-8402
212-678-9039 (fax)
mmod@still3.chem.columbia.edu
For applications in related solution areas, see the following indices: Biomechanics/Kinesiology, Chemical Engineering, Computational Chemistry, Computer Aided Modeling, Design Optimization, Medical Research & Development, Molecular Modeling, the developer index for MacroModel and the product category index for Chemistry, Biochem, Biotechnology.
MacroModel is a Copyright of Columbia University