Annual Reports in Computational Chemistry
- 1st Edition, Volume 10 - December 3, 2014
- Latest edition
- Editor: Ralph A. Wheeler
- Language: English
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics co… Read more
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.
- Quantum chemistry
- Molecular mechanics
- Force fields
- Chemical education and applications in academic and industrial settings
Researchers and students interested in computational chemistry
- 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
- Chapter One: Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers
- 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
- Chapter Three: Seeing the Forest in Lieu of the Trees: Continuum Simulations of Cell Membranes at Large Length Scales
- 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
- Chapter Six: The Development and Implementation of a Biomolecular Docking Exercise for the General Chemistry Laboratory
- Edition: 1
- Latest edition
- Volume: 10
- Published: December 3, 2014
- Language: English
RW
Ralph A. Wheeler
Affiliations and expertise
Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USARead Annual Reports in Computational Chemistry on ScienceDirect