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HIV integrase with Magnesium cofactor and inhibitor 5 CITEP. The Magnesium cofactor is shown in yellow and the chelating residues are shown in tube representation. The ligand is shown in 90% CPK (blue) and 100% CPK volume (translucent white). The geometry of the ligand and key residues was predicted with MacroModel.

MacroModel: Versatile, full-featured program for molecular modeling

MacroModel combines leading force fields, accurate effective solvation models, and advanced conformational searching methods to provide the most complete molecular modeling package suitable for a wide array of research.

The Advantages of Force Field-based Molecular Modeling

The energy and properties of a chemical system depend on the exact three-dimensional molecular structure. Subtle variations in functional groups can result in dramatic differences in behavior. Force field methods that represent the potential energy of a molecule as simple functions of distances and angles between atoms have proven to be an efficient and effective approach to obtaining accurate relative energies for chemical systems. The efficiency of force field-based calculations allows the exploration of large portions of the conformational space, revealing the detailed relationship between structure and energy.

Force field-based molecular modeling is routinely applied to examine molecular conformations, molecular motion, and intermolecular interactions, such as those in a ligand-receptor complex.