| Edition |
1st ed. |
| Description |
1 online resource (xiii, 240 pages) : illustrations. |
|
text txt rdacontent |
|
computer c rdamedia |
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online resource cr rdacarrier |
| Series |
Annual reports in computational chemistry ; v. 3
|
| Bibliography |
Includes bibliographical references and index. |
| Note |
Print version record. |
| Summary |
Annual Reports in Computational Chemistry is a new periodical providing 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. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry. In Volume 3, topics covered include Simulation Methodologies (Carlos Simmerling), Biological and Biophysical Applications (Heather Carlson), Chemical Education (Theresa Zielinski), Materials and Polymers (Jeffry Madura), Quantum Chemistry (T. Daniel Crawford), and Emerging Technologies (Wendy Cornell). With this volume we extend the practice of cumulative indexing of both the current and past editions in order to provide easy identification of past reports. * Broad coverage of computational chemistry and up-to-date information * Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists. |
| Contents |
Front cover; Annual Reports in Computational Chemistry; Copyright page; Contents; Contributors; Preface; Section 1: Simulation Methodologies; Chapter 1. Molecular Simulations of pH-Mediated Biological Processes; 1. Introduction; 2. Static Structure Based pKa Prediction Methods; 3. Molecular Dynamics Coupled with Acid-Base Titration; 4. Applications of CPHMD; 5. Summary and Outlook; Acknowledgement; References; Chapter 2. Extending Atomistic Time Scale Simulations by Optimization of the Action; 1. Introduction; 2. Applications; 3. Conclusions; Acknowledgements; References |
|
Chapter 3. Fishing for Functional Motions with Elastic Network Models1. Introduction; 2. Background; 3. Identification of Functional Motions; 4. Detailed EN Models; 5. Merging EN Models and MD Simulations; 6. Summary & Future Prospects; References; Chapter 4. Alchemical Free Energy Calculations: Ready for Prime Time?; 1. Introduction; 2. Background; 3. Equilibrium Methods; 4. Nonequilibrium Methods; 5. Intermediate States; 6. Sampling; 7. Applications; 8. Conclusion; Acknowledgements; References; Section 2: Biological and Biophysical Applications |
|
Chapter 5. Linear Quantitative Structure-Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 Isoenzymes1. Introduction; 2. The Cytochrome P450 Superfamily; 3. Methodological Overview; 4. Applications; 5. Discussion and Outlook; References; Section 3: Chemical Education; Chapter 6. Observations on Crystallographic Education; 1. Introduction; 2. Objectives for Teaching Crystallography; 3. Bragg's Law; 4. Relating Crystallography to Chemistry; 5. Creativity; 6. Conclusions; References; Chapter 7. Achieving a Holistic Web in the Chemistry Curriculum |
|
Introduction: The Impact of the Web on the Chemistry CurriculumBackground: The Trend Towards an Accumulation of Acrobat; 1. The Properties of a PDF Collection; 2. Formal Metadata Based Approaches; 3. The Concept of Document Re-Use; 4. Data as the Intel Inside; 5. Towards the Holistic Approach: The Podcast; 6. The Wiki; Conclusion; References; Section 4: Materials and Polymers; Chapter 8. The Role of Long-Time Correlation in Dissipative Adsorbate Dynamics on Metal Surfaces; 1. Introduction; 2. Classical Surface Diffusion; 3. Molecular Dynamics Simulations and Projective Models |
|
4. Summary and ConclusionsAcknowledgements; References; Section 5: Quantum Chemistry; Chapter 9. An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules; 1. Introduction; 2. Nonadiabatic Computations-Where Theory Delivers; 3. MARVEL-An Active Database Approach; 4. Electronic structure computations; 5. Variational Nuclear Motion Computations; 6. Outlook; Acknowledgement; References; Chapter 10. The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions; 1. Introduction; 2. EFP2 Theory; 3. Example Applications |
| Language |
English. |
| Subject |
Chemistry -- Data processing.
|
|
Chemistry -- Computer simulation.
|
|
Cheminformatics |
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Chimio-informatique.
|
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Chimie -- Simulation par ordinateur.
|
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Chemistry -- Computer simulation
|
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Chemistry -- Data processing
|
| Added Author |
Spellmeyer, David Charles, 1961-
|
|
Wheeler, Ralph A.
|
| ISBN |
0444530886 (electronic bk.) |
|
9780444530882 (electronic bk.) |
|
1281058033 |
|
9781281058034 |
|
9786611058036 |
|
6611058036 |
|
0080552773 |
|
9780080552774 |
| Standard No. |
AU@ 000051452565 |
|
CHBIS 010355958 |
|
CHVBK 329778676 |
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DEBSZ 405332203 |
|
