Save up to 30% on Elsevier print and eBooks with free shipping. No promo code needed.
Save up to 30% on print and eBooks.
Annual Reports in Computational Chemistry
1st Edition, Volume 10 - December 3, 2014
Editor: Ralph A. Wheeler
Language: English
Paperback ISBN:9780444633781
9 7 8 - 0 - 4 4 4 - 6 3 3 7 8 - 1
eBook ISBN:9780444633972
9 7 8 - 0 - 4 4 4 - 6 3 3 9 7 - 2
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
Purchase options
LIMITED OFFER
Save 50% on book bundles
Immediately download your ebook while waiting for your print delivery. No promo code is needed.
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
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
No. of pages: 236
Language: English
Edition: 1
Volume: 10
Published: December 3, 2014
Imprint: Elsevier
Paperback ISBN: 9780444633781
eBook ISBN: 9780444633972
RW
Ralph A. Wheeler
Affiliations and expertise
Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA
Read Annual Reports in Computational Chemistry on ScienceDirect