Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry

1st Edition - December 3, 2014

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  • Editor: Ralph Wheeler
  • eBook ISBN: 9780444633972
  • Paperback ISBN: 9780444633781

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Description

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

Key Features

  • Quantum chemistry
  • Molecular mechanics
  • Force fields
  • Chemical education and applications in academic and industrial settings

Readership

Researchers and students interested in computational chemistry

Table of Contents

    • Preface
    • Section A: Quantum Chemistry
      • Chapter One: Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers
        • Abstract
        • 1 Introduction
        • 2 Concepts
        • 3 Quantum Chemistry
        • 4 Current Development
        • 5 Summary
        • Acknowledgments
      • Chapter Two: On the Transferability of Three Water Models Developed by Adaptive Force Matching
        • Abstract
        • 1 Introduction
        • 2 The Adaptive Force-Fitting Procedure
        • 3 Three Water Models Developed by AFM
        • 4 Computational Details
        • 5 Results and Discussion
        • 6 Conclusion
        • Acknowledgments
    • Section B: Biological Applications
      • Chapter Three: Seeing the Forest in Lieu of the Trees: Continuum Simulations of Cell Membranes at Large Length Scales
        • Abstract
        • 1 Introduction
        • 2 General Formulation of the Model
        • 3 Application: Composition Fluctuations
        • 4 Application: Hybrid Models
        • 5 Discussion and Outlook
        • Acknowledgments
      • Chapter Four: A Microscopic View of the Mechanisms of Active Transport Across the Cellular Membrane
        • Abstract
        • 1 Membrane Transport: A Universal Process in All Living Cells
        • 2 Overview of Methodology
        • 3 Dynamical Description of Substrate-Binding Mechanism and Pathway
        • 4 Local Conformational Changes in Alternating-Access Mechanism
        • 5 Global Structural Transitions of Membrane Transporters
        • 6 Formation of Transient Water-Conducting States in Membrane Transporters
        • 7 Mechanistic Role for Water-Mediated H+ Pathways
        • 8 Concluding Remarks
        • Acknowledgments
      • Chapter Five: Monte Carlo Simulation of Electrolyte Solutions in Biology: In and Out of Equilibrium
        • Abstract
        • 1 Introduction
        • 2 Statistical Mechanical Background
        • 3 Molecular Models
        • 4 Simulation Methods
        • 5 Results
        • 6 Conclusions
        • Acknowledgments
    • Section C: Chemical Education
      • Chapter Six: The Development and Implementation of a Biomolecular Docking Exercise for the General Chemistry Laboratory
        • Abstract
        • 1 Introduction
        • 2 Methods
        • 3 Results and Discussion
        • 4 Conclusions
        • Acknowledgments
      • Subject Index
      • Cumulative Index

Product details

  • No. of pages: 236
  • Language: English
  • Copyright: © Elsevier 2014
  • Published: December 3, 2014
  • Imprint: Elsevier
  • eBook ISBN: 9780444633972
  • Paperback ISBN: 9780444633781

About the Editor

Ralph Wheeler

Affiliations and Expertise

Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA

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