Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology

Ruhong Zhou

August 21, 2014 by CRC Press
Reference - 388 Pages - 48 B/W Illustrations
ISBN 9781466562950 - CAT# K15975
Series: Series in Computational Biophysics


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  • Gives a timely and thorough overview of fundamental molecular modeling techniques and their applications in structural and molecular biology
  • Covers a broad range of basic and applied topics ranging from molecular structure and modeling to molecular mechanics and simulation techniques
  • Focuses on cutting edge techniques such as development of modern polarizable force fields and major recent advances in biomolecular applications from leading experts in the field
  • Discusses in detail advanced simulation techniques such as molecular mechanics/quantum mechanics (MM-QM) methods, sampling algorithms, and massively parallel supercomputers
  • Offers state of the art reviews of self-assembly and biomolecular interactions, including protein interactions with other proteins, ligands, and/or nanoparticles, as well as emerging applications such as modeling of biological water dynamics, enzymatic reaction pathways, and DNA sequences with nanopores


Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts.

The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage.

This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.


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