rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Reviews in computational chemistry
    part number: Volume 28
  name:
    name part: Parrill, Abby L.
    role:
      role term: editor.
  name:
    name part: Lipkowitz, Kenny B.
    role:
      role term: editor.
  type of resource: text
  genre: Electronic books.
  origin info:
    place:
      place term: nju
    date issued: 2015
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (570 pages).
  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.
  table of 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.
  table of contents: 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.
  table of contents: 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.
  note: edited by Abby L. Parrill, Kenny B. Lipkowitz.
  note: Chapter 5 Kinetic Monte Carlo Simulation of Electrochemical Systems.
  note: 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.
  subject:
    topic: Chemistry
    topic: Data processing
  subject:
    topic: Chemistry
    topic: Data processing
  subject:
    topic: Chemistry
    topic: Mathematics
  subject:
    topic: Chemistry
    topic: Mathematics
    genre: Periodicals
  subject:
    topic: SCIENCE
    topic: Chemistry
    topic: Clinical
  subject:
    topic: Chemistry
    topic: Data processing
  classification: QD39.3.E46
  classification: 542.8/5
  related item:
    title info:
      title: Reviews in Computational Chemistry
  related item:
    title info:
      title: Reviews in Computational Chemistry, Volume 28
    name:
      name part: Parrill, Abby L.
    origin info:
      publisher: Hoboken : Wiley, ©2015
  identifier: 9781118889886
  identifier: 1118889886
  identifier: 9781118889817
  identifier: 1118889819
  identifier: 9781118889930
  identifier: 1118889932
  identifier: https://doi.org/10.1002/9781118889886
  record info:
    record content source: EBLCP
    record creation date: 150509
    record change date: 20170124071215.3
    record identifier: ocn908519975
    language of cataloging:
      language term: eng