Computer-aided phytochemical research
Journal Title: Trends in Phytochemical Research - Year 2017, Vol 1, Issue 1
Abstract
Nowadays computation or computational aspects are present almost in everything we do. Over the last couple of decades, the advancement in computer science and their applications in our everyday life has simply been phenomenal, and has impacted positively on how we carry out research. Chemistry has already embraced computation and various mathematical modelling to solve various research questions and to develop new methods, which have finally led to the establishment of a recognised branch in Chemistry, known as Computational Chemistry. We now define computation chemistry as a branch of chemistry that uses computer simulation to assist in solving chemical problems. It utilises various methods of theoretical chemistry, embedded into efficient computer programmes, mainly to calculate the structures and properties of molecules and solids, e.g., electronic structure determination, geometry optimizations, frequency calculations, transition structures, docking, electron and charge distribution, rate constants and many more. Some common softwares used in computational chemistry are Gaussian 94, GAMESS, MOPAC, Spartum and Sybyl.
Authors and Affiliations
Satyajit D. Sarker; Lutfun Nahar
Keywords
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