Abstract
Computer hardware development coupled with the development of quantum chemistry, new computational models and algorithms, and user-friendly interfaces have lowered the barriers to the use of computation in the discovery and structure elucidation of natural products. Consequently, the use of computational chemistry software as a tool to discover and determine the structure of natural products has become more common in recent years. In this review, we provide several examples of recent studies that used computer technology to facilitate the discovery and structure determination of various natural products.
Highlights
Computer technology has advanced by leaps and bounds in recent years
Computer hardware development coupled with the development of quantum chemistry, new computational models and algorithms, and user-friendly interfaces have lowered the barriers to the use of computation for the discovery and structure elucidation of natural products
We provide several examples of recent studies that used spectrocopic methods in combination with computer technology to faciltate the discovery and structure determination of natural products
Summary
Computer technology has advanced by leaps and bounds in recent years. In the hardware department, the computing power of current high-end consumer personal computers rivals that of supercomputers available at the end of the last century. We provide several examples of recent studies that used spectrocopic methods in combination with computer technology to faciltate the discovery and structure determination of natural products. It should be noted that two DFT calculations [steps (2) and (3)] can be performed on different levels, i.e., different density functional approximations (DFAs) and/or basis-sets with/without solvent effect modeling.
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