ORS10-0024

Molecular modeling of biomaterials used as bioadhesives and for tissue regeneration applications

Topic

S10. AI-assisted Design and Simulation of Polymers

When and Where

Sep 30, 2026 23:50 - 12:05

Room 109

Presenter(s)

Dafna Knani (Braude College of Engineering)

Co-Author(s)

No co-authors

Abstract

Molecular modeling is a powerful approach for designing and optimizing bioadhesives and materials for tissue regeneration. It enables the prediction and fine-tuning of key properties such as biocompatibility, degradation, mechanical performance, and drug-release behavior. These materials must interact effectively with biological tissues, often at the molecular scale, where interactions are governed by bonding mechanisms including covalent bonds, hydrogen bonds, and Van der Waals forces. Through molecular modeling, these interactions can be visualized and predicted, allowing simulations of how bioadhesives attach to tissues and how biomaterials integrate within them
This presentation will showcase several examples of computational tools used to evaluate the properties of biomaterials for bioadhesion and tissue regeneration, including

A soy protein–based system for tissue regeneration applications [1]
A bioadhesive gelatin–alginate conjugate loaded with antibiotic drugs [2]
Glycosaminoglycan-analogue biomimetics for intervertebral disc repair [3]

References
[1] D. Knani, H. Barkay-Olami, D. Alperstein, M. Zilberman. Polymers for Advanced Technologies, 2017 , 28(4), 496–505
[2] D. Knani, M. Foox, M. Zilberman. Polymers for Advanced Technologies, 2019, 30:519–528.
[3] D. Knani, M. Eilon, S.S. Sivan, Polymers for Advanced Technologies, 2020, 31:2733–2741.

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