In our three-dimensional world, one can plot, see, and comprehend a function of two variables at most, V(x,y). One cannot plot a function of three or more variables. For this reason, visualization of the potential energy function in its full dimensionality is impossible even for the smallest polyatomic molecules, such as triatomics. This creates…

An upper-division undergraduate laboratory experiment is described that explores the structure/function relationship of protein domains, namely leucine zippers, through a molecular graphics computer program and physical models fabricated by 3D printing. By generating solvent accessible surfaces and color-coding hydrophobic, basic, and acidic amino…

Discusses the use of orbital shapes for instructional purposes, emphasizing that differences between polar, contour, and three-dimensional plots must be made clear to students or misconceptions will occur. Also presents three-dimensional contour surfaces for the seven 4f atomic orbitals of hydrogen and discusses their computer generation. (JN)

A Macintosh microcomputer and MacPaint program can be used to quickly make charts of structural formulas that fill standard-sized paper with a minimum of instruction, and smaller drawings or structures or fragments may be inserted into text composed with a word processing program. Shows how this is done. (JN)

One application of modeling is studying the ways in which molecules fit together to form chemical compounds. Describes the forces acting between molecules and how three-dimensional graphical modeling is employed in developing rational principles for drug design. (JN)

Cites advances in x-ray diffraction, nuclear magnetic resonance, computer modeling, and display to guide the design and analysis of protein structures. Reviews recent advances in knowledge, synthesis techniques, and theory of proteins. (JM)

Thirteen computer/calculator programs (available from authors) are described. These include: representation of molecules as 3-D models; animated 3-D graphical display of line drawings of molecules; principles of Fourier-transform nuclear magnetic resonance; tutorial program for pH calculation; balancing chemical reactions using a hand-held…

Discussed is the treatment of the concept of atomic orbitals in college chemistry textbooks; specifically the nodal surfaces of hybrid orbitals. Presented is a method of illustrating and introducing hydrogen-like atomic orbitals using computer graphics. (CW)

Reviews three softwre packages: "Molecular Graphics on the Apple Microcomputer, Enhanced Version 2.0"; "Molecular Graphics on the IBM PC Microcomputer"; and "Molecular Animator, IBM PC Version." Packages are rated based on ease of use, subject matter content, pedagogic value, and student reaction. (CW)

Discusses the nature of a nuclear magnetic resonance (NMR) experiment, the techniques used, the types of structural and dynamic information obtained, and how one can view and refine structures using computer graphics techniques in combination with NMR data. Provides several spectra and a computer graphics image from B-form DNA. (MVL)

Reviews two computer programs: "Molecular Graphics," which allows molecule manipulation in three-dimensional space (requiring IBM PC with 512K, EGA monitor, and math coprocessor); and "Periodic Law," a database which contains up to 20 items of information on each of the first 103 elements (Apple II or IBM PC). (MVL)

Presents six brief articles dealing with the use of computers in teaching various topics in chemistry. Describes hardware and software applications which relate to protein graphics, computer simulated metabolism, interfaces between microcomputers and measurement devices, courseware available for spectrophotometers, and the calculation of elemental…

Reviews two chemistry software packages: (1) "Organic Reaction Chemistry" (organic chemistry, college level, Apple II); and (2) "Chemical Reactions, Reactions in Aqueous Solution, and Oxidation Reduction Reactions" (general chemistry, college level, IBM). (MVL)