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Reviews in computational chemistry. / Volume 28

Author: Abby L Parrill; Kenny B Lipkowitz
Publisher: Hoboken, NJ Wiley, 2015.
Series: Reviews in Computational Chemistry
Edition/Format:   eBook : Document : EnglishView all editions and formats
Database:WorldCat
Summary:
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  Read more...
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Genre/Form: Electronic books
Periodicals
Additional Physical Format: Print version:
Parrill, Abby L.
Reviews in Computational Chemistry, Volume 28.
Hoboken : Wiley, ©2015
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Abby L Parrill; Kenny B Lipkowitz
ISBN: 9781118889886 1118889886 9781118889817 1118889819 9781118889930 1118889932
OCLC Number: 908519975
Notes: Chapter 5 Kinetic Monte Carlo Simulation of Electrochemical Systems.
Description: 1 online resource (570 pages).
Contents: 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. 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. 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.
Series Title: Reviews in Computational Chemistry
Responsibility: edited by Abby L. Parrill, Kenny B. Lipkowitz.

Abstract:

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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