molecular operating environment installation guide

Various bio-based polymers have been investigated for the development of biodegradable materials. In this vein, extensive research efforts have been devoted to developing high-performance polymeric materials to replace their petroleum-based counterparts. Ĭurrently, high-performance polymeric materials have become a more attractive choice for a wide range of demanding applications. Considering all these issues, the ban on single-use plastics is expanding worldwide, and Canada recently announced a ban on some single-use plastic items. Therefore, it poses serious health and environmental concerns because of its non-degradable nature and persistence in the environment several decades after use. However, plastic is made from petroleum-based raw materials that are not readily biodegradable. This is because of the large-scale production with fewer input costs and favorable features such as tensile and tear strength, barrier properties, and the capability of a heat seal. Plastics have become essential components of various products and play a significant role in almost all aspects of daily life. It was estimated that plastic consumption increased from 1.7 million metric tons (Mt) in 1950 to 367 Mt in 2020 and accounts for the continued growth in production year after year. Recently, millions of tons of non-degradable polymers have been produced annually worldwide. Moreover, these approaches may open new ways for the discovery of new additives and serve as a starting point for more in-depth investigations into this area. As a result, we suggest that the implementation of molecular modeling can serve as a fast and straightforward tool in protein-based bioplastics design, where the correct ranking of additives among sets of candidates is often emphasized.

The highlighted results can provide a set of guidelines for the design of high-performance polymeric materials at the molecular level. Furthermore, specific molecular-level insights behind protein–additives interactions were provided to explain the ranking results.

Therefore, the molecular docking approach can be used to rank the optimal additive among a set of candidates by predicting their binding affinities. The findings of the investigated additives highlighted differences in their binding energy, binding sites, pockets, types, and distance of bonds formed that play crucial roles in protein–additive interactions. In this perspective, a set of 21 different additives with plant canola and soy proteins were initially examined by predicting the molecular interactions scores and mode of molecule interactions within the binding site using AutoDock Vina, Molecular Operating Environment (MOE), and Molecular Mechanics/Generalized Born Surface Area (MM-GBSA). In this study, promising biopolymer–additive ranking was described using an integrated computer-aided molecular design platform.

Therefore, finding new research methods are required to accelerate and power the future of biopolymeric development. After more than 40 years of biopolymer development, the current research is still based on conventional laboratory techniques, which require a large number of experiments.

Molecular operating environment installation guide