Brief Guide to Molecular Mechanics and Quantum Chemical Calculations

ver the span of two decades, molecular modeling has emerged as a viable and powerful approach to chemistry. Molecular mechanics calculations coupled with computer graphics are now widely used in lieu of "tactile models" to visualize molecular shape and quantify steric demands. Quantum chemical calculations, once a mere novelty, continue to play an ever increasing role in chemical research and teaching. They offer the real promise of being able to complement experiment as a means to uncover and explore new chemistry. There are fundamental reasons behind the increased use of calculations, in particular quantum chemical calculations, among chemists.