Advancing sustainable food processing through integrated experimental and molecular simulation approaches

Prolamin zein and its formulations were utilized in collaborative studies between Schrödinger and University of Massachusetts (UMass) to comprehensively investigate rheological and structural properties, extrudability, textural attributes, and the underlying molecular mechanisms.

Approach

Scientists from Schrödinger and UMass carried out comprehensive studies experimentally and computationally to investigate the key properties and extrusion performance of zein-formulated meat alternatives. Experiments were done by scientists at UMass. Molecular and coarse-grained (CG) simulations with in-house developed CG Martini force field parameters were carried out using the Schrödinger Materials Science Suite, Desmond molecular dynamics engine, and OPLS4 force field.

1. Explored the texture-forming properties of zein using a combination of rheological analysis and molecular dynamics simulations to understand how zein behaves under different temperature and pH conditions
2. Three proteins were chosen to mix with zein (dry matter content of 20%) and subsequently heated to understand the gelling behavior of the composite at pH 3 to 6
3. Screened three different types of hydrocolloids, which have previously been employed in meat analogs, to identify the optimum hydrocolloid mixture
4. Studied the effect of the presence of HA-gellan gum and starch ingredients (i.e. amylose) on extrusion process parameters and textural properties
5. Carried out coarse-grained molecular dynamics simulation at elevated temperatures and ideal pH to study the structures and morphologies at the molecular level and to understand the driving force for ingredient interplays