MacroModel Conformational Searches

A frequent question in molecular modeling studies is, What conformations are important in this system? One way to address this question is to perform a conformational search in order to find a set of low energy conformers. MacroModel excels at conformational searching with a number of state-of-the-art conformational searching methods, described in the sections below. Conformational searches typically cycle through the process of generating a new structure, minimizing it, and then determining if the structure should be retained. Structure retention can be based upon energy relative to that of the lowest energy conformer found so far in the search and redundancy with other generated structures.