Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology, 1st Edition (e-Book) book cover

Molecular Modeling at the Atomic Scale

Methods and Applications in Quantitative Biology, 1st Edition

Edited by Ruhong Zhou

CRC Press

388 pages

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Hardback: 9781466562950
pub: 2014-08-21
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pub: 2014-08-21
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Description

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.

Table of Contents

Introduction. I. Advanced Simulation Techniques. Novel sampling algorithms for molecular dynamics. Advanced free energy perturbation techniques. Massively parallel supercomputers and software for molecular dynamics. Development of modern polarizable force fields. MM-QM methods for enzymatic reactions. II. Self-Assembly of Biomolecules. Protein folding dynamics and pathways. Folding kinetics with Markov State Models. RNA folding. Misfolding and aggregation. III. Biomolecular Interactions. Protein-protein interactions. Protein-nanoparticle interactions. Ligand-receptor binding. RNA(DNA)-protein interactions. IV. Other Applications in Molecular Biology. Modeling of DNA sequencing with nanopore. Biological (confined) water dynamics. Enzymatic reaction pathways.

Subject Categories

BISAC Subject Codes/Headings:
SCI008000
SCIENCE / Life Sciences / Biology / General
SCI013050
SCIENCE / Chemistry / Physical & Theoretical
SCI055000
SCIENCE / Physics