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This book provides a comprehensive overview of the fundamentals of nanotoxicity modeling and its implications for the development of novel nanomedicines. It lays out the fundamentals of nanotoxicity modeling for an array of nanomaterial systems, ranging from carbon-based nanoparticles to noble metals, metal oxides, and quantum dots. The author illustrates how molecular (classical mechanics) and atomic (quantum mechanics) modeling approaches can be applied to bolster our understanding of many important aspects of this critical nanotoxicity issue. Each chapter is organized by types of nanomaterials for practicality, making this an ideal book for senior undergraduate students, graduate students, and researchers in nanotechnology, chemistry, physics, molecular biology, and computer science. It is also of interest to academic and industry professionals who work on nanodrug delivery and related biomedical applications, and aids readers in their biocompatibility assessment efforts in the coming age of nanotechnology. This book also provides a critical assessment of advanced molecular modeling and other computational techniques to nanosafety, and highlights current and future biomedical applications of nanoparticles in relation to nanosafety.



Chapter 1. Introduction

The ability to synthesize molecular superstructures with dimensions on the order of a few to hundreds of nanometers gave birth to the now vast fields of nanoscience and nanotechnology. Since the first synthesis of fullerene C60 in 1985 [1, 2], technical advances in the characterization and manufacture of nanomaterials (NMs) and nanoparticles (NPs) have allowed such nanoscale structures to transcend the basic sciences and permeate everyday life [3].
Ruhong Zhou

Chapter 2. Fullerene and Derivatives

Since the discoveries of fullerene C60 in 1985 [1], carbon nanotubes (CNTs) in 1991 [2], and graphene in 2004 [3], carbon-based nanomaterials have generated a great deal of interest in various biomedical applications [4, 5], such as gene delivery [6], optical imaging [7], and nanotherapeutics [812] due to their excellent mechanical, optical, and electrical properties [1315].
Ruhong Zhou

Chapter 3. Carbon Nanotubes

As mentioned in previous chapters, carbon nanotubes (CNTs) are widely used nanomaterials (NMs) nowadays in both industrial and medical applications [1]. CNTs have significantly promising biomedical applications, such as drug design [2], drug delivery [3], tumor therapy [4], tissue engineering [5], DNA recognition [6], and biosensor design.
Ruhong Zhou

Chapter 4. Graphene and Derivatives

As mentioned in the previous two chapters, the increased use of nanomaterials in biomedicine has also created keen interest in exploring their interactions with tissues, cells, and biomolecules [1]. A detailed understanding of how nanomaterials interact with biomolecules at the molecular level is essential to the safe usage of nanoparticle-based biomedical technologies [28]. Recently, the interactions between proteins, nucleic acids (such as DNA), and cell membranes with nanomaterials (particularly, graphitic nanomaterials) have been studied extensively using experiments and simulations, and they have been shown to affect both the structure and function of biological systems, resulting in serious cytotoxicity and biosafety concerns.
Ruhong Zhou

Chapter 5. Graphyne and Derivatives

Like graphene, graphyne is a carbon-based, molecular-sheet nanomaterial comprised a single layer of atoms. While graphyne and graphene share analogous planar structures, graphyne is distinguished by its intermittent sp 1- and sp 2-hybridized carbon atoms and an accompanying network of double and triple bonds that enrich it with unique and potentially useful properties.
Ruhong Zhou

Chapter 6. Noble Metal Nanomaterials

In addition to carbon nanomaterials, noble metal-based nanostructures—such as gold and silver nanoparticles—are among the most widely used nanomaterials in technological and medical applications. Noble metal nanoclusters, nanorods, and nanocrystals exhibit great potential within the contexts of drug delivery, diagnostics, and therapeutics, in a wide range of biomedical fields [13]. The unique surface chemistries and topographical features of such nanomaterials dictate accompanying biological response mechanisms in relation to protein adsorption, cellular uptake, and cytotoxicity.
Ruhong Zhou

Chapter 7. Metal Oxides and Related Nanostructures

Metal oxides, sulfides, and other related nanostructures are another major class of nanomaterials that play a very important role in many areas of chemistry, physics, and materials science [1] . The metal elements are able to form a large diversity of oxide, sulfide, and other compound nanostructures [1].
Ruhong Zhou

Chapter 8. Quantum Dots and Their Ligand Passivation

Another major category of nanoparticles are quantum dots (QDs), which are semiconductor nanocrystals (~2–100 nm) with unique optical and electrical properties, and widely used in biomedical imaging and the electronics industries [19]. These II–VI semiconductor nanostructures (II = Zn, Cd; VI = O, S, Se, Te) display outstanding properties distinct from their bulk counterparts like broad excitation bands, large extinction coefficient, tunable emission features, bright photoluminescence, nonlinear optical properties, and high stability against photobleaching and chemicals due to the quantum nano-confinement.
Ruhong Zhou

Chapter 9. Nanomedicine: Implications from Nanotoxicity

Feynman’s 1959 vision of a “smaller world” is now actively being realized through advances in nanotechnology and nanoscience [1]. Particularly over the past decade, nanotechnology has emerged as a nexus of physical and medical scientific research.
Ruhong Zhou


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