Chemistry is a science of deduction. We'll never see or touch the fruits of of our synthetic labors and can only know that they exist and what their structure is by indirect evidence. Perhaps the greatest advantage of computer simulation to the working chemist is the ability to translate esoteric molecular information into readily understandable visual form. To let the sculptor see his creation.
The following are some of the graphics I've created at various times to illustrate chemical processes and properties. I believe these creations are as much art as science so I've brought them together for my own "Molecular Art Gallery." Most of these images were created in whole or in part with the Persistence of Vision ray tracing engine, Cambridge Scientifics Chem3D (for organizing the chemical structure information), my own proprietary software, and more than a little use of Adobe Photo Shop. As time permits, I'll add to this collection, and add links to the higher resolution versions of the ones in place. I hope you enjoy them.
This graphic illustrates a "gating" mechanism by which incarcerated acetonitrile molecules can exit a container molecule. Molecular gating has been proposed as a method of site selective delivery of drugs in biological systems. This graphic appeared on page 4 of the August 1996 issue of Chemical and Engineering News. These models also appeared in the American Chemical Societies 1997 calendar.
Houk group has modeled many different kinds of incarcerating molecules. This graphic illustrates one of the more challenging systems modeled by the Houk group--a proposed carcerand for selective trapping of "Bucky Balls." A potential method for purifying Buckminster Fullerene, this model was chosen as a "Image of the Week" at the San Diego Supercomputer Facility.
The graphic on the left illustrates the transition state of the
concerted bond formation of chorismate. It's kind of busy, but
I think the angry sky's are kool, and I'm still working on this
Research in Houk group has addressed the fundamentle issues of
how epoxidation occurs by different reagents. One important issue
we have determined is that dioxiranes epoxidize olefins through
a synchronous transitions state--forming bonds from oxygen to
the two carbons equally--while oxaziridines form epoxides in
an asynchronous manner. The graphic shown here, which illustrates
this difference, was used in the 1997 American Chemical Society
calendar for the month of December.
The electrocyclic ring opening of substituted cyclobutanes
occurs in a manner that maximizes the orbital overlap between
electron withdrawing groups and the electrons in the breaking
sigma bond. This princple is the topic of a recent issue
of Accounts of Chemical Research, and the graphic on the left
appears on the cover of that (October 1996) issue.