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:
    non sort: A
    title: Guide to Biomolecular Simulations
  name:
    name part: Becker, Oren M.
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: Karplus, Martin.
    role:
      role term: author.
  name:
    name part: SpringerLink (Online service)
  type of resource: text
  origin info:
    place:
      place term: ne
    date issued: 2006
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: electronic
    form: electronic resource
    reformatting quality: access
    form: remote
    extent: IX, 203 p. online resource.
  abstract: Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Applications of molecular dynamics in biophysics range over many areas. They are used in the structure determination of macromolecules with x-ray and NMR data, the modelling of unknown structures from their sequence, the study of enzyme mechanisms, the estimation of ligand-binding free energies, the evaluation of the role of conformational change in protein function, and drug design for targets of known structures. The widespread application of molecular dynamics and related methodologies suggests that it would be useful to have available an introductory self-contained course by which students with a relatively limited background in chemistry, biology and computer literacy, can learn the fundamentals of the field. This Guide to Biomolecular Simulations tries to fill this need. The Guide consists of six chapters which provide the fundamentals of the field and six chapters which introduce the reader to more specialized but important applications of the methodology.
  table of contents: Introduction: Note to the Student -- Introduction: Note to the Instructor -- Introduction: UNIX -- Introduction: CHARMM Primer -- Introduction: CHARMM Template Files -- Molecular Visualization -- Energy and Minimization -- Minimization and Analysis -- Conformational Analysis -- Basic Molecular Dynamics in Vacuum and in Solution -- Molecular Dynamics and Analysis -- Ligand Dynamics in Myoglobin -- Normal Mode Analysis -- Free Energy Calculations -- Minimum Energy Paths and Transition States -- Multiple Copy Simultaneous Search -- Hemoglobin Cooperativity: the T-R Transition.
  note: by Oren M. Becker, Martin Karplus.
  subject:
    topic: Chemistry
  subject:
    topic: Chemoinformatics
  subject:
    topic: Chemistry, Physical and theoretical
  subject:
    topic: Bioinformatics
  subject:
    topic: Computational biology
  subject:
    topic: Biophysics
  subject:
    topic: Biological physics
  subject:
    topic: Chemistry
  subject:
    topic: Computer Applications in Chemistry
  subject:
    topic: Computer Appl. in Life Sciences
  subject:
    topic: Biophysics and Biological Physics
  subject:
    topic: Theoretical and Computational Chemistry
  classification: QD39.3.E46
  classification: 541.0285
  related item:
    title info:
      title: Springer eBooks
  related item:
    title info:
      title: Focus on Structural Biology, 4
  identifier: 9781402035876
  identifier: http://dx.doi.org/10.1007/1-4020-3587-X
  record info:
    record creation date: 100301
    record change date: 20151204175245.0
    record identifier: 978-1-4020-3587-6