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Author:   Tamar Schlick (New York University, USA) ,  Stephen Neidle ,  Harold A. Scheraga ,  Alexander D. MacKerell, Jr.
Publisher:   Royal Society of Chemistry
Imprint:   Royal Society of Chemistry
Volume:   Volume 23
Weight:   0.707kg
ISBN:  

9781849734615

ISBN 10:   1849734615
Pages:   380
Publication Date:   01 May 2012
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

Volume 1 Beginnings; Personal Perspective; Fashioning NAMD, a History of Risk and Reward: Klaus Schulten Reminisces; Towards Biomolecular Simulations with Explicit Inclusion of Polarizability: Development of a CHARMM Polarizable Force Field based on the Classical Drude Oscillator Model; Integral Equation Theory of Biomolecules and Electrolytes; Molecular Simulation in the Energy Biosciences; Sampling and rates; Dynamics Simulations with Trajectory Fragments; Computing Reaction Rates in Biomolecular Systems using discrete macrostates; Challenges in applying Monte Carlo sampling to biomolecular systems; Coarse graining and multiscale models; Coarse Grained Protein Models; Generalized Multi-Level Coarse-Grained Molecular Simulation and Its Applucation to Myosin-V Movement; Top-down Mesoscale Models and Free Energy Calculations of Multivalent Protein-Protein and Protein-Membrane Interactions in Nanocarrier Adhesion and Receptor Trafficking; Studying Proteins and Peptides at Material Surfaces; Multiscale Design: From Theory to Practice. Volume 2 Atomistic simulations of nucleic acids and nucleic acid complexes; Modeling nucleic acid structure and flexibility: from atomic to mesoscopic scale; Molecular dynamics and force field based methods for studying quadruplex nucleic acids; Opposites attract: Shape and Electrostatic Complementarity in Protein/DNA Complexes; Intrinsic motions of DNA polymerases underlie their remarkable specificity and selectivity and suggest a hybrid substrate binding mechanism; Molecular Dynamics Structure Prediction of a Novel Protein/DNA Complex: Two HU Proteins with a DNA Four-way Junction; Molecular Dynamics Simulations of RNA Molecules; The Structure and Folding of Helical Junctions in RNA; DNA folding, knotting, sliding and hopping; Simulations of DNA Knots and Catenanes; Monte Carlo Simulations of Nucleosome Chains to Idenitfy Factors that control DNA Compaction and Access; Sliding Dynamics Along DNA: a Molecular Perspective; Drug design; Structure-based design technology: CONTOUR and its aplication to drug discovery; Molecular simulation in computer-aided drug design: algorithms and applications; Computer-aided drug discovery: two antiviral drugs for HIV AIDS

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