Assessing Molecular Docking Tools to Guide the Design of Polymeric Materials Formulations: A Case Study of Canola and Soybean Protein.

ABSTRACT: 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. Therefore, finding new research methods are required to accelerate and power the future of biopolymeric development. In this study, promising biopolymer-additive ranking was described using an integrated computer-aided molecular design platform. 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). The findings of the investigated additi

SUBMITTER: Abookleesh F 

PROVIDER: S-EPMC9460131 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature