10-Atomistic Simulation of Biological Molecules Interacting with Nanomaterials

Document Type

Book Chapter

Publication Date



Department of Physics


Molecular-level understanding of the interaction of biological molecules with nanomaterials holds tremendous potential in the design and development of novel strategies for applications in biology and medicine including therapeutics, molecular imaging, and diagnostics. Although the inherent electronic and optical properties of nanomaterials can be tailored to improve its functionality, the heterogeneity of biomolecular interaction, structural integrity of the conjugates on binding, and interfacial properties of biomolecules-nanomaterial remain elusive. Concomitant to the recent development of experimental techniques, integrative computational methods have facilitated in understanding biomolecular interactions at the molecular interface of nanomaterials. In this chapter, we discuss the development and application of atomistic simulation methods such as molecular dynamics (MD), Monte Carlo, and coarse-grained MD to study the interaction of biomolecules such as amino acids, peptides, proteins, and deoxyribonucleic acid (DNA) nucleotides with functional nanomaterials at varying length and timescales. Since the intermolecular interactions in biomolecule-nanomaterial conjugates are primarily driven through electrostatic, hydrophobic, H-bonding, and noncovalent van der Waals forces, we cover the scalability of multiscale modeling and simulation to account for the intermolecular interactions, starting from the molecular structure to the cellular level. We also address the challenges associated with atomistic simulation methods in explaining many of the current research problems at various spatiotemporal levels that will provide a new perspective in the application in this growing field.

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Copyright © 2023 Elsevier Ltd. All rights reserved.

Publication Title

Modeling, Characterization, and Production of Nanomaterials (Second Edition)