Molecular dynamics simulation in tissue engineering

Abstract

Introduction: In tissue engineering, the interaction among three primary elements, namely cells, material scaffolds, and stimuli, plays a pivotal role in determining the fate of cells and the formation of new tissue. Understanding the characteristics of these components and their interplay through various methodologies can significantly enhance the efficiency of the designed tissue engineering system. In silico methods, such as molecular dynamics (MD) simulation, use mathematical calculations to investigate molecular properties and can overcome the limitations of laboratory methods in delivering adequate molecular-level information. Methods: The studies that used molecular dynamics simulation, either alone or in combination with other techniques, have been reviewed in this paper. Results: The review explores the use of molecular dynamics simulations in studying substrate formation mechanism and its optimization. It highlights MD simulations' role in predicting biomolecule binding strength, understanding substrate properties' impact on biological activity, and factors influencing cell attachment and proliferation. Despite limited studies, MD simulations are considered a reliable tool for identifying ideal substrates for cell proliferation. The review also touches on MD simulations' contribution to cell differentiation studies, emphasizing their role in designing engineered extracellular matrix for desired cell fates. Conclusion: Molecular dynamics simulation as a non-laboratory tool has many capabilities in providing basic and practical information about the behavior of the molecular components of the cell as well as the interaction of the cell and its components with the surrounding environment. Using this information along with other information obtained from laboratory tools can ultimately lead to the advancement of tissue engineering through the development of more appropriate and efficient methods.