Simulations in Nanobiotechnology

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ISBN 9781439835043
Cat# K11581



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Cat# KE11596



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    • Provides a quantitative understanding of the mechanical function of biological molecules and nanomaterials
    • Includes general computational schemes with various approaches from atomic simulations to continuum simulations
    • Addresses the theoretical/simulation side of nanobiotechnology
    • Presents case studies to clarify material


    Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. The book gives readers insight into not only the fundamentals of simulation-based characterizations in nanobiotechnology, but also in how to approach new and interesting problems in nanobiotechnology using basic theoretical and computational frameworks.

    Presenting the simulation-based nanoscale characterizations in biological science, Part 1:

    • Describes recent efforts in MD simulation-based characterization and CG modeling of DNA and protein transport dynamics in the nanopore and nanochannel
    • Presents recent advances made in continuum mechanics-based modeling of membrane proteins
    • Summarizes theoretical frameworks along with atomistic simulations in single-molecule mechanics
    • Provides the computational simulation-based mechanical characterization of protein materials

    Discussing advances in modeling techniques and their applications, Part 2:

    • Describes advances in nature-inspired material design; atomistic simulation-based characterization of nanoparticles’ optical properties; and nanoparticle-based applications in therapeutics
    • Overviews of the recent advances made in experiment and simulation-based characterizations of nanoscale adhesive properties
    • Suggests theoretical frameworks with experimental efforts in the development of nanoresonators for future nanoscale device designs
    • Delineates advances in theoretical and computational methods for understanding the mechanical behavior of a graphene monolayer

    The development of experimental apparatuses has paved the way to observing physics at the nanoscale and opened a new avenue in the fundamental understanding of the physics of various objects such as biological materials and nanomaterials. With expert contributors from around the world, this book addresses topics such as the molecular dynamics of protein translocation, coarse-grained modeling of CNT-DNA interactions, multi-scale modeling of nanowire resonator sensors, and the molecular dynamics simulation of protein mechanics. It demonstrates the broad application of models and simulations that require the use of principles from multiple academic disciplines.

    Table of Contents

    Introduction to Simulations in Nanobiotechnology
    Kilho Eom

    Simulations in Biological Sciences
    Modeling the Interface between Biological and Synthetic Components in Hybrid Nanosystems
    Rogan Carr, Jeffrey Comer, and Aleksei Aksimentiev
    Coarse-Grained Modeling of Large Protein Complexes for Understanding Their Conformational Dynamics
    Kilho Eom, Gwonchan Yoon, Jae In Kim, and Sungsoo Na
    Continuum Modeling and Simulation of Membrane Proteins
    Xi Chen
    Exploring the Energy Landscape of Biopolymers Using Single-Molecule Force Spectroscopy and Molecular
    Changbong Hyeon
    Coarse-Grained Modeling of Deoxyribonucleic Acid–Nanopore Interactions
    Yaling Liu, Abhijit Ramachandra, and Qingjiang Guo
    Mechanical Characterization of Protein Materials
    Kilho Eom

    Simulations in Nanoscience and Nanotechnology
    Nature’s Flexible and Tough Amour: Geometric and Size Effects on Diatom-Inspired Nanoscale Glass
    Andre P. Garcia, Dipanjan Sen, and Markus J. Buehler
    Resonant Theranostics: A New Nanobiotechnological Method for Cancer Treatment Using X-Ray Spectroscopy of Nanoparticles
    Sultana N. Nahar, Anil K. Pradhan, and Maximiliano Montenegro
    Nanomechanical In Vitro Molecular Recognitions: Mechanical Resonance–Based Detections
    Kilho Eom and Taeyun Kwon
    Surface-Enhanced Microcantilever Sensors with Novel Structures
    H. L. Duan
    Nanoscale Adhesion Interactions in 1D and 2D Nanostructure-Based Material Systems
    Changhong Ke and Meng Zheng
    Advances in Nanoresonators: Towards Ultimate Mass, Force, and Molecule Sensing
    Changhong Ke and Qing Wei
    Mechanical Behavior of Monolayer Graphene by Continuum and Atomistic Modeling
    Qiang Lu and Rui Huang

    Author Bio(s)