F. Mohamadi, N.G.J. Richards, W.C. Guida, R. Liskamp, M. Lipton, C. Caufield, et al., "MacroModel--an integrated software system for modeling organic and bioorganic molecules using molecular mechanics," Journal of Computational Chemistry, 11:440-67, 1990.
Clark Still (Department of Chemistry, Columbia University, New York):
"Scientists who design and synthesize new molecules that are to have novel properties face a daunting problem: After synthesis, the real molecules often don't behave as they had hoped. Computational chemistry is now beginning to offer some practical solutions to this problem. In particular, it is providing predictions of at least some of the properties of new molecules based only on their molecular structures.
"The MacroModel software project began seven years ago to address just such molecular design challenges. The specific goal of the project was to provide a tool that could predict the complexation selectivities of hypothetical receptors in the area of molecular recognition. After the most...