CHEM 408: Computers in ChemistryInstructor: Mark MaroncelliThis course introduces some of the many ways in which computers are used in modern chemical research. The main emphasis will be on “molecular modeling” including such topics as electronic structure calculation, molecular mechanics,molecular dynamics and Monte Carlo simulation methods. In lesser detail, chemical informatics will also be considered, time permitting. Discussion of the theoretical underpinnings of these various methods and their range of applicability will be combined with exercises illustrating the use of several current chemical software packages and with assignments based on critical reading of illustrative literature papers.J. Am. Chem. Soc. 38, 762 (1916)titrVzyxm ∂Ψ∂=Ψ⎭⎬⎫⎩⎨⎧+⎟⎟⎠⎞⎜⎜⎝⎛∂∂+∂∂+∂∂− hrh),(22222222"The underlying physical laws necessary for the mathematical theory of ... chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble." [P. A. M. Dirac, 1929]E. Schrödinger, Ann. Phys. 79, 361 (1926)http://www.intel.com/research/silicon/mooreslaw.htmfrom: talk by G. E. Moore, No Exponential is Forever … but We Can Delay ‘Forever’, presented at ISSC Meeting, Feb. 2003 τ(10)~ 6 yearsτ(2) ~ 2 yearsProcessorPerformanceMIPShttp://www.cgl.ucsf.edu/chimera/ImageGallery/Some examples of the sorts of molecular graphics available today; rendered with the “chimera” program
View Full Document
Unlocking...