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20170124071215.3 |
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150509s2015 nju o 000 0 eng d |
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|a 9781118889886
|q (electronic bk.)
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|a 1118889886
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|a 9781118889817
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|a DEBBG
|b BV043397768
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|b 433541652
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|a (OCoLC)908519975
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|a QD39.3.E46
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|a SCI
|x 013020
|2 bisacsh
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|a 542.8/5
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|a MAIN
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|a Reviews in computational chemistry.
|n Volume 28 /
|c edited by Abby L. Parrill, Kenny B. Lipkowitz.
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|a Hoboken, NJ :
|b Wiley,
|c 2015.
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|a 1 online resource (570 pages).
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| 336 |
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|a text
|b txt
|2 rdacontent
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|a computer
|b c
|2 rdamedia
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|a online resource
|b cr
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|a Reviews in Computational Chemistry
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|a Print version record.
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|6 880-01
|a Cover; Title Page; Copyright; Contents; Preface; List of Contributors; Contributors to Previous Volumes; Chapter 1 Free-Energy Calculations with Metadynamics: Theory and Practice; Introduction; Molecular Dynamics and Free-Energy Estimation; Molecular Dynamics; Free-Energy Landscapes; A Toy Model: Alanine Dipeptide; Biased Sampling; Adaptive Biasing with Metadynamics; Reweighting; Well-Tempered Metadynamics; Reweighting; Metadynamics How-To; The Choice of the CV(s); The Width of the Deposited Gaussian Potential; The Deposition Rate of the Gaussian Potential.
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|a Chapter 3 Modeling Protein Folding PathwaysIntroduction; Outline of this Chapter; Protein Simulation Methodology; Force Fields, Models and Solvation Approaches; Unfolding: The Reverse of Folding; Elevated Temperature Unfolding Simulations; Biological Relevance of Forced Unfolding; Biased or Restrained MD; Characterizing Different States; Protein Folding and Refolding; Folding in Families; Conclusions and Outlook; Acknowledgment; References; Chapter 4 Assessing Structural Predictions of Protein-Protein Recognition: The CAPRI Experiment; Introduction; Protein-Protein Docking.
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|a A Short History of Protein-Protein DockingMajor Current Algorithms; The CAPRI Experiment; Why Do Blind Predictions?; Organizing CAPRI; The CAPRI Targets; Creating a Community; Assessing Docking Predictions; The CAPRI Evaluation Procedure; A Survey of the Results of 12 Years of Blind Predictions on 45 Targets; Recent Developments in Modeling Protein-Protein Interaction; Modeling Multicomponent Assemblies. The Multiscale Approach; Genome-Wide Modeling of Protein-Protein Interaction; Engineering Interactions and Predicting Affinity; Conclusion; Acknowledgments; References.
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|a ReferencesChapter 2 Polarizable Force Fields for Biomolecular Modeling; Introduction; Modeling Polarization Effects; Induced Dipole Models; Classic Drude Oscillators; Fluctuating Charges; Recent Developments; AMOEBA; SIBFA; NEMO; CHARMM-Drude; CHARMM-FQ; X-Pol; PFF; Applications; Water Simulations; Ion Solvation; Small Molecules; Proteins; Lipids; Continuum Solvents for Polarizable Biomolecular Solutes; Macromolecular X-ray Crystallography Refinement; Prediction of Organic Crystal Structure, Thermodynamics, and Solubility; Summary; Acknowledgment; References.
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|a Chapter 5 Kinetic Monte Carlo Simulation of Electrochemical Systems.
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|a The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protei.
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|a Chemistry
|x Data processing.
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|a Chemistry
|x Data processing.
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|a Chemistry
|x Mathematics.
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|a Chemistry
|x Mathematics
|v Periodicals.
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|a SCIENCE
|x Chemistry
|x Clinical.
|2 bisacsh
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| 650 |
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|a Chemistry
|x Data processing.
|2 fast
|0 (OCoLC)fst00853366
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|a Electronic books.
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| 700 |
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|a Parrill, Abby L.,
|e editor.
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| 700 |
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|a Lipkowitz, Kenny B.,
|e editor.
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| 776 |
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|i Print version:
|a Parrill, Abby L.
|t Reviews in Computational Chemistry, Volume 28.
|d Hoboken : Wiley, ©2015
|z 9781118407776
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| 856 |
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|u https://doi.org/10.1002/9781118889886
|z Full Text via HEAL-Link
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|b DG1
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