Molecular dynamics simulation techniques and their application to aroma compounds/cyclodextrin inclusion complexes: A...

Area of Science:

• Food Science and Technology
• Computational Chemistry
• Materials Science

Background:

• Homeostatic technologies are vital for preserving aroma compounds (ACs) quality and extending their shelf life.
• Commercial cyclodextrins (CDs) form inclusion complexes (ICs) with ACs to improve solubility, stability, and morphology.
• Selecting appropriate CDs and ACs is critical for effective IC formation.

Purpose of the Study:

• To systematically review the application of molecular dynamics (MD) simulations in understanding ACs/CDs ICs.
• To provide insights into the simulation process, parameter selection, and model evaluation for ACs/CDs ICs.
• To guide the selection and computational characterization of CDs for maintaining AC stability.

Main Methods:

• Reviewing literature on MD simulations applied to ACs/CDs ICs.
• Analyzing the establishment of simulation protocols, parameterization, and model validation.
• Discussing various application cases, including their strengths and limitations.

Main Results:

• MD simulations offer in-depth understanding of AC-CD interactions, aiding optimization of IC properties.
• The review covers simulation setup, parameter choices, model assessment, and diverse application examples.
• Key achievements, challenges, and future research directions for MD simulations in this field are summarized.

Conclusions:

• MD simulations are powerful tools for elucidating ACs/CDs IC formation and stabilization mechanisms.
• This review provides a comprehensive overview and practical guidance for utilizing MD simulations in AC stabilization.
• Further exploration is needed to fully leverage MD simulations for computational characterization and selection of CDs.