Chemistry 2004 Top Products Award Winner: MacroModel
MacroModel molecular modeling software includes automatic setup for MCMM calculations in batch mode, serial MCMM calculations and mixed-mode searches with LMOD and LLMOD. The software offers a selection of force fields and methods for conformational analysis, molecular dynamics and free energy calculations. It is suited for general-purpose molecular mechanics for small- and medium-sized organic molecules in both gas and solution phases. The software features utilities for exploring proteins and protein-ligand complexes, as well as solvation calculations. It has methods available for conformational analysis and can be used via the Maestro Interface.