Development and Validation of a Virtual Gelatin Model Using Molecular Modeling Computational Tools.

Area of Science:

• Materials Science
• Biomaterials Engineering
• Computational Chemistry

Background:

• Hydrogel matrix design requires integrating computational and experimental methods.
• Molecular modeling is promising but lacks accurate biopolymer models, especially for gelatin.
• Existing models struggle to capture the complex properties of biopolymers like gelatin.

Purpose of the Study:

• To develop an accurate atomistic model for gelatin suitable for molecular dynamics simulations.
• To validate the model by comparing predicted properties with experimental data.
• To demonstrate the utility of molecular dynamics in predicting gelatin's behavior as a biomaterial matrix.

Main Methods:

• Created a gelatin atomistic model using modified FASTA codes derived from natural collagen.
• Employed molecular dynamics simulations with the INTERFACE force field.
• Validated model predictions against experimental data for density, glass-rubber transition temperature, WAXS profile, and thermal expansion.

Main Results:

• The developed gelatin model accurately reproduces key experimental properties.
• Molecular dynamics simulations successfully tracked changes in density, fractional free volume, and Hansen solubility coefficient within a 1 K temperature accuracy.
• The model demonstrates the potential for predicting gelatin's behavior across a relevant temperature range (273-318 K).

Conclusions:

• The proposed method provides a reliable atomistic representation of gelatin.
• Molecular dynamics simulations offer sufficient accuracy for predicting gelatin properties.
• This approach enables the optimization of gelatin-based hydrogels for immobilizing bioactive compounds, such as enzymes.