Annual reports in computational chemistry. Volume 3 [electronic resource] / edited by David C. Spellmeyer, Ralph A. Wheeler.

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...

Full description

Saved in:
Bibliographic Details
Online Access: Full Text (via ScienceDirect)
Other Authors: Spellmeyer, David Charles, 1961-, Wheeler, Ralph A.
Format: Electronic eBook
Language:English
Published: Boston ; Amsterdam : Elsevier, ©2007.
Edition:1st ed.
Series:Annual reports in computational chemistry ; v. 3.
Subjects:

MARC

LEADER 00000cam a2200000 a 4500
001 b10325729
006 m o d
007 cr |||||||||||
008 050201s2007 maua ob 001 0 eng d
005 20240708145952.4
019 |a 505075458  |a 815531590  |a 823109606  |a 1127213328 
020 |a 0444530886  |q (electronic bk.) 
020 |a 9780444530882  |q (electronic bk.) 
020 |a 1281058033 
020 |a 9781281058034 
020 |a 9786611058036 
020 |a 6611058036 
020 |a 0080552773 
020 |a 9780080552774 
029 1 |a AU@  |b 000051452565 
029 1 |a CHBIS  |b 010355958 
029 1 |a CHVBK  |b 329778676 
029 1 |a DEBSZ  |b 405332203 
035 |a (OCoLC)scd647696767 
035 |a (OCoLC)647696767  |z (OCoLC)505075458  |z (OCoLC)815531590  |z (OCoLC)823109606  |z (OCoLC)1127213328 
037 |a scd15741400/3 
040 |a E7B  |b eng  |e pn  |c E7B  |d OCLCQ  |d UBY  |d OCLCQ  |d OPELS  |d OCLCQ  |d OCLCF  |d IDEBK  |d OCLCQ  |d DEBBG  |d D6H  |d LEAUB  |d SFB  |d OCLCO  |d OCLCQ  |d OCLCO  |d OCLCL  |d OCLCQ 
049 |a GWRE 
050 4 |a QD39.3.E46  |b A563 2007eb 
245 0 0 |a Annual reports in computational chemistry.  |n Volume 3  |h [electronic resource] /  |c edited by David C. Spellmeyer, Ralph A. Wheeler. 
250 |a 1st ed. 
260 |a Boston ;  |a Amsterdam :  |b Elsevier,  |c ©2007. 
300 |a 1 online resource (xiii, 240 pages) :  |b illustrations. 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a volume  |b nc  |2 rdacarrier 
490 1 |a Annual reports in computational chemistry ;  |v v. 3 
504 |a Includes bibliographical references and index. 
588 0 |a Print version record. 
520 |a 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. 
505 0 |a 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 
505 8 |a 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 
505 8 |a 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 
505 8 |a 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 
505 8 |a 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 
546 |a English. 
650 0 |a Chemistry  |x Data processing.  |0 http://id.loc.gov/authorities/subjects/sh2003006495 
650 0 |a Chemistry  |x Computer simulation. 
650 7 |a Chemistry  |x Computer simulation.  |2 fast 
650 7 |a Chemistry  |x Data processing.  |2 fast 
700 1 |a Spellmeyer, David Charles,  |d 1961-  |0 http://id.loc.gov/authorities/names/no2007141503  |1 https://id.oclc.org/worldcat/entity/E39PCjHbKXfQPJBKM8yhBXrg8C  |1 http://isni.org/isni/0000000047423191 
700 1 |a Wheeler, Ralph A.  |0 http://id.loc.gov/authorities/names/n2004002524  |1 http://isni.org/isni/0000000047632356 
758 |i has work:  |a Volume 3 Annual reports in computational chemistry (Text)  |1 https://id.oclc.org/worldcat/entity/E39PCGK7kCTDywqWDkQ6r4mkMq  |4 https://id.oclc.org/worldcat/ontology/hasWork 
856 4 0 |u https://colorado.idm.oclc.org/login?url=https://www.sciencedirect.com/science/bookseries/15741400/3  |z Full Text (via ScienceDirect) 
830 0 |a Annual reports in computational chemistry ;  |v v. 3. 
915 |a - 
936 |a BATCHLOAD 
944 |a MARS - RDA ENRICHED 
956 |a ScienceDirect ebooks 
956 |b ScienceDirect All Books 
994 |a 92  |b COD 
998 |b WorldCat record encoding level change 
999 f f |i 0bbad32b-3d3c-5aaf-af43-edfb69e43946  |s 9e0418e6-e5a9-5c9a-b9a9-ef5c99933c13 
952 f f |p Can circulate  |a University of Colorado Boulder  |b Online  |c Online  |d Online  |e QD39.3.E46 A563 2007eb  |h Library of Congress classification  |i web  |n 1