Annual Reports in Computational Chemistry - 1st Edition - ISBN: 9780444633781, 9780444633972

Annual Reports in Computational Chemistry, Volume 10

1st Edition

Editors: Ralph Wheeler
eBook ISBN: 9780444633972
Paperback ISBN: 9780444633781
Imprint: Elsevier
Published Date: 3rd December 2014
Page Count: 236
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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

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


Details

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

About the Editors

Ralph Wheeler Editor

Affiliations and Expertise

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