Powerful Programs Simplify Molecular Modeling

The first molecular modeling software, developed at Columbia University in the mid-1960s by the late Cyrus Levinthal (see page 28), was capable of displaying and manipulating complex molecules in two dimensions. By the mid-1970s, at the University of California, San Francisco, molecular modeling had been taken to a new level by Robert Langridge, Michael Connelly, and Peter Coleman, with more sophisticated, three-dimensional graphics and new manipulative capabilities, including the ability to po

Lisa Simon
Dec 9, 1990
The first molecular modeling software, developed at Columbia University in the mid-1960s by the late Cyrus Levinthal (see page 28), was capable of displaying and manipulating complex molecules in two dimensions. By the mid-1970s, at the University of California, San Francisco, molecular modeling had been taken to a new level by Robert Langridge, Michael Connelly, and Peter Coleman, with more sophisticated, three-dimensional graphics and new manipulative capabilities, including the ability to portray an atom's volume in three-dimensional space rather than as a ball-and-stick figure. But at a minimum cost of $500,000, this software was out of reach for most researchers.

Today, however, for less than a tenth of that cost, researchers can obtain molecular modeling software with high-resolution graphics. These packages can compute and illustrate the structure of molecules from any angle, perform quantum mechanical calculations, calculate a wide range of molecular properties, and identify structure-activity relationships. Molecular modeling programs...