MacroModel 2022-2

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.

• Category High Performance Scientific/Technical Computing (HPC)
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