Name: Annual Reports in Computational Chemistry By Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)
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Annual Reports in Computational Chemistry Summary

Annual Reports in Computational Chemistry: Volume 7 by Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

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.

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

Additional information

Sku

NLS9780444538352

ISBN 13

9780444538352

ISBN 10

0444538356

Title

Annual Reports in Computational Chemistry: Volume 7 by Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

Author

Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

Condition

New

Binding type

Paperback

Publisher

Elsevier Science & Technology

Year published

2011-11-25

Number of pages

288

Prizes

N/A

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Book picture is for illustrative purposes only, actual binding, cover or edition may vary.

Note

This is a new book - be the first to read this copy. With untouched pages and a perfect binding, your brand new copy is ready to be opened for the first time

Annual Reports in Computational Chemistry Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

Annual Reports in Computational Chemistry by Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

Summary

Annual Reports in Computational Chemistry Summary

Annual Reports in Computational Chemistry: Volume 7 by Ralph A. Wheeler (Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA)

Table of Contents

Additional information

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