ABSTRACT
Molecular modeling is central for understanding chemistry by providing improved tools for investigating, interpreting, explaining, and discovering new phenomena. Molecular modeling is easy to perform with presently obtainable software, but the difficulty lies in getting the right model and appropriate interpretation. There are two foremost modeling methodologies are used for the conception of new nutrition, which are direct nutrition design and indirect nutrition design and also having dissimilar methodologies for computing the energy of the molecule. First one is quantum mechanics, which comprises ab initio, DFT, and semi-empirical methodologies, and the other one is the molecular mechanics. Energy minimization methods can be separated into diverse classes depending on the order of the derivative used for pinpointing a minimum on the energy surface. The most significant concerns in medicinal chemistry and food and nutrition research are structure elucidation, conformational analysis, physicochemical characterization, and biological activity determination. The persistence of molecular structure is significant as the structure of the molecule predicts the physical, chemical, and biological belongings of the molecule. The main objective of conformational analysis is to gain insight on conformational characteristic of flexible biomolecules and nutrition but to also recognize the relation amongst the role of conformational tractability and their activity.
