Application of the DFT Methods in Structural Elucidation of Natural Products

Abstract

Forty years have passed since the first personal computers were commercially launched. The computation rate has tremendously increased; the present desktop computers perform calculations over two thousand times faster than those in the late 1970s for the CPU clockwise. Present desktop computers deal with 1,000 times larger data at once than those in the early desktops. In addition to those, the remarkable progress of molecular modeling methods involving density functional theory (DFT) has enabled us to estimate the NMR and CD spectra in very high quality. This lounge introduces the basic properties of DFT computation, the hardware required for the calculations, and the several points we need to be careful in focusing on structural elucidations of natural products. This lounge also demonstrates the applications of DFT calculations in the structural elucidations of neomacrophorin X and cyclohelminthol X as the examples.