Annual Reports in Computational Chemistry - 1st Edition - ISBN: 9780444538352, 9780444543028

Annual Reports in Computational Chemistry, Volume 7

1st Edition

Editors: Ralph Wheeler
eBook ISBN: 9780444543028
Paperback ISBN: 9780444538352
Imprint: Elsevier
Published Date: 21st October 2011
Page Count: 288
Tax/VAT will be calculated at check-out
30% off
30% off
30% off
30% off
30% off
20% off
20% off
30% off
30% off
30% off
30% off
30% off
20% off
20% off
30% off
30% off
30% off
30% off
30% off
20% off
20% off
25% off
25% off
25% off
25% off
25% off
20% off
20% off
200.00
140.00
140.00
140.00
140.00
140.00
160.00
160.00
160.00
112.00
112.00
112.00
112.00
112.00
128.00
128.00
241.00
168.70
168.70
168.70
168.70
168.70
192.80
192.80
260.00
195.00
195.00
195.00
195.00
195.00
208.00
208.00
Unavailable
DRM-Free

Easy - Download and start reading immediately. There’s no activation process to access eBooks; all eBooks are fully searchable, and enabled for copying, pasting, and printing.

Flexible - Read on multiple operating systems and devices. Easily read eBooks on smart phones, computers, or any eBook readers, including Kindle.

Open - Buy once, receive and download all available eBook formats, including PDF, EPUB, and Mobi (for Kindle).

Institutional Access

Secure Checkout

Personal information is secured with SSL technology.

Free Shipping

Free global shipping
No minimum order.

Table of Contents

Contributors

Section 1: Bioinformatics

Preface

Potential Landscape and Flux Framework of Nonequilibrium Biological Networks

1. Introduction

2. Biochemical Oscillation

3. Stem-Cell Differentiation and Development: Arrows of Time

Acknowledgments

Section 2: Simulation Methodologies

Predicting Structural and Functional Properties of Membrane Proteins from Protein Sequence

1. Topologies and 3D Structures of Integral Membrane Proteins

2. Predicting TM Helices from Sequence

3. Predicting Structural Features of Helical TM Proteins

4. Predicting the Exposure Status of TM Residues

5. Topology and Exposure Status Prediction of TMB

6. Functional Classification of GPCRs and Membrane Transporters

7. Outlook

A Review of Coarse-Grained Molecular Dynamics Techniques to Access Extended Spatial and Temporal Scales in Biomolecular Simulations

1. Introduction

2. Energy-Based Approach to Coarse-Graining

3. Force-Matching Approach to Coarse-Graining

4. Mixed Resolution Dynamics

5. Prospective Utilization

6. Outlook and Summary

An Overview of String-Based Path Sampling Methods

1. Introduction

2. Elastic Band Derived Methods

3. Applications

4. Conclusions and Outlook

Constructing and Evaluating Predictive Models for Protein Biophysical Characteristics

1. Introduction

2. Characterizing the Error Distribution

3. Outliers

4. Accurate Model Parameters

5. Conclusion

Supplementary Data

Section 3: Biological Modeling

Extracting Experimental Measurables from Molecular Dynamics Simulations of Membranes

1. Introduction

2. Bilayer Structure

3. Bilayer Dynamics

4. Future Direction: Escaping the Timescale Limits of All-Atom MD

Acknowledgment

Advances in Scalable Computational Chemistry

1. Introduction

2. Software Design

3. Hartree–Fock and Density Functional Theory

4. Gaussian Basis Set HF and DFT

5. Plane-Wave Basis Set DFT

6. CC Methods

7. Perturbation Methods

8. Electron Transfer Methods

9. Relativistic Methods

10. Classical MD Simulation

11. Combined QM/MM

12. Conclusions

Acknowledgments

Section 4: Quantum Chemistry

The Super Instruction Architecture

1. Introduction

2. Productivity for Electronic Structure Science and Engineering

3. Productivity for Method Developers

4. Outlook

Acknowledgments

Section 5: Chemical Education

Electronically Excited States in Interstellar Chemistry

1. Introduction

2. Theoretical Details of Coupled Cluster Excited States

3. Excited States in the ISM: Radicals, Cations, and Anions, Oh My!

4. Conclusions

Acknowledgments

Computational Chemistry of Vision in Vertebrates and Invertebrates

1. Introduction

2. Retinal Proteins

3. Theoretical Framework

4. Spectral Tuning

5. Conclusion

Acknowledgments

A Class Project Combining Organic Chemistry, Quantum Chemistry, and Statistics

1. Background

2. Results and Discussion

3. Conclusions

Notes and Acknowledgment


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

  • Broad coverage of computational chemistry and up-to-date information
  • Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Readership

Researchers and students interested in computational chemistry


Details

No. of pages:
288
Language:
English
Copyright:
© Elsevier 2011
Published:
Imprint:
Elsevier
eBook ISBN:
9780444543028
Paperback ISBN:
9780444538352

About the Editors

Ralph Wheeler Editor

Affiliations and Expertise

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