Wheeler / Spellmeyer Annual Reports in Computational Chemistry

1. Auflage 2009
ISBN: 978-0-08-088867-5
Verlag: Elsevier Science & Techn.
Format: EPUB
Kopierschutz: 6 - ePub Watermark

E-Book, Englisch, 211 Seiten

Reihe: ISSN

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.
* Broad coverage of computational chemistry and up-to-date information
* Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Autoren/Hrsg.

Wheeler, Ralph A.

Spellmeyer, David

Inhaltsverzeichnis

1;Front cover;1
2;Annual Reports in Computational Chemistry;4
3;Copyright page;5
4;Contents;6
5;Contributors;10
6;Preface;12
7;Section 1: Biological Modeling;14
7.1;Chapter 1. Free Energies of Lipid-Lipid Interactions in Membranes;16
7.1.1;1. Introduction;17
7.1.2;2. Lipid Mixing and Phase Behavior;20
7.1.3;3. Pores, Defects, and Flip-flop;25
7.1.4;4. Conclusions;29
7.1.5;Abbreviations;30
7.1.6;Acknowledgments;30
7.1.7;References;30
7.2;Chapter 2. Quantifying Uncertainty and Sampling Quality in Biomolecular Simulations;36
7.2.1;1. Introduction;37
7.2.2;2. Error Estimation in Single Observables;44
7.2.3;3. Overall Sampling Quality in Simulations;50
7.2.4;4. Recommendations;57
7.2.5;Acknowledgments;58
7.2.6;References;58
7.2.7;Appendix;60
7.3;Chapter 3. Methods for Monte Carlo Simulations of Biomacromolecules;62
7.3.1;1. Introduction;63
7.3.2;2. Conformational Sampling of Biomacromolecules in the Canonical Ensemble via Monte Carlo Methods;65
7.3.3;3. Highlights of MC Simulations of Biomacromolecules and Outlook;82
7.3.4;Acknowledgments;83
7.3.5;References;83
8;Section 2: Simulation Methodologies;90
8.1;Chapter 4. Accelerated Molecular Dynamics Methods: Introduction and Recent Developments;92
8.1.1;1. Parallel-Replica Dynamics;94
8.1.2;2. Hyperdynamics;96
8.1.3;3. Temperature-Accelerated Dynamics;98
8.1.4;4. Recent Advances and Applications;100
8.1.5;5. Conclusion;109
8.1.6;Acknowledgments;110
8.1.7;References;110
9;Section 3: Bioinformatics;112
9.1;Chapter 5. Recent Advances on in silico ADME Modeling;114
9.1.1;1. Introduction;115
9.1.2;2. In silico Modeling of Key ADME-Tox Properties;117
9.1.3;3. Model Construction;131
9.1.4;Abbreviations;135
9.1.5;References;136
10;Section 4: Quantum Chemistry;142
10.1;Chapter 6. Explicitly Correlated Coupled-Cluster Methods;144
10.1.1;1. Introduction;145
10.1.2;2. R12 Method for a Two-Electron System;147
10.1.3;3. MP2-R12;148
10.1.4;4. CC-R12;151
10.1.5;5. Future Outlook;157
10.1.6;Acknowledgments;158
10.1.7;References;158
10.2;Chapter 7. The Density Matrix Renormalization Group in Quantum Chemistry;162
10.2.1;1. Introduction;163
10.2.2;2. Motivation for the DMRG Ansatz;163
10.2.3;3. Properties of the DMRG Ansatz;165
10.2.4;4. The Canonical Form and the DMRG Algorithm;166
10.2.5;5. Developments in the DMRG for Quantum Chemistry;170
10.2.6;6. Conclusions;173
10.2.7;Acknowledgments;173
10.2.8;References;173
10.3;Chapter 8. Electron Transfer in Gaseous Positively Charged Peptides --- Relation to Mass Spectrometry;176
10.3.1;1. Introduction;177
10.3.2;2. The Theoretical Challenges and Examples of How the Studies are Performed;183
10.3.3;3. Relation to More Common Forms of Electron Transfer;191
10.3.4;Acknowledgment;195
10.3.5;References;195
11;Subject Index;198
12;Cumulative Index Vols 1-5;200