Principal Scientist Schrodinger New York, New York, United States
Almost 32% of the earth is covered by plants. In the last few years, plants have been receiving more and more attention thanks to all their properties that are great for making food healthier and more sustainable, providing an attractive alternative to animal-based food. In addition, plant-based food and plant-based sweeteners are low in calories, making them great and tasty substitutes in diets for obese or diabetic individuals. Recently, molecular modeling techniques have become popular to understand plant structure, function, and their relationship. In this poster, we show how molecular modeling workflows can be applied to design new plant-based products, understand their function, and aggregation behavior; providing solutions that can accelerate product development. Virtual screening (VS) methods can be applied to find new candidate molecules that can modulate enzyme function, while protein liability analysis such as surface analysis and All-Atom/Coarse-Grained (AACG) can be used to gain insights into solubility issues. Free Energy Perturbation (FEP) methods can also be incorporated as tools to predict the effects of protein mutations on stability and study protein-protein interactions.