Molecular simulation techniques cover different sizes and time scales, ranging from small molecular systems (no more than few nm in size that can be treated using quantum mechanics) to mesoscopic systems that can be computed with classical mechanics. This work attempts to illustrate how computer simulations at the molecular level can help in the design of new agrochemicals and agro-based materials. In terms of agrochemicals (e.g., pesticides), the design can follow a similar strategy adopted by medicinal chemists that currently rely on computational methods, viz., identification of an important macromolecular target, modelling of its 3-dimensional structure, virtual screening with molecular docking, and free-energy calculations. The results obtained from the computations may provide insights, guide novel experiments, or filter a library of compounds, thereby reducing the number of (usually) costly and time-consuming experiments. As regards the R&D of agro-based materials, computational methods can be used to study chemical reactions, catalysis, structure and dynamics of biopolymers (e.g., cellulose fibres), interactions of small molecules with biomacromolecules, solvation, and other phenomena. The knowledge gained can be potentially useful for the design of new materials, catalysts, synthetic strategies, and industrial processes. As illustrations, a few examples will be presented, highlighting the rationale behind the methodological choices, the usefulness of the results, as well as the limitations in each case.

Computer-aided agrochemistry: Overview of modelling possibilities at the molecular level

2019 Fall National Meeting

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