Multi-scale Quantum Models for Biocatalysis (Record no. 296147)
[ view plain ]
| 000 -LEADER | |
|---|---|
| fixed length control field | 05193nam a22005655i 4500 |
| 001 - CONTROL NUMBER | |
| control field | 978-1-4020-9956-4 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | DE-He213 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20160615111935.0 |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr nn 008mamaa |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 100301s2009 ne | s |||| 0|eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781402099564 |
| -- | 978-1-4020-9956-4 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1007/978-1-4020-9956-4 |
| Source of number or code | doi |
| 049 ## - LOCAL HOLDINGS (OCLC) | |
| Holding library | Alfaisal Main Library |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | QD450-801 |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | PNRP |
| Source | bicssc |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | SCI013050 |
| Source | bisacsh |
| 082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 541.2 |
| Edition number | 23 |
| 245 10 - TITLE STATEMENT | |
| Title | Multi-scale Quantum Models for Biocatalysis |
| Medium | [electronic resource] : |
| Remainder of title | Modern Techniques and Applications / |
| Statement of responsibility, etc | edited by Darrin M. York, Tai-Sung Lee. |
| 250 ## - EDITION STATEMENT | |
| Edition statement | 1. |
| 264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE STATEMENTS | |
| Place of production, publication, distribution, manufacture | Dordrecht : |
| Name of producer, publisher, distributor, manufacturer | Springer Netherlands, |
| Date of production, publication, distribution, manufacture | 2009. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | XIV, 420 p. |
| Other physical details | online resource. |
| 336 ## - CONTENT TYPE | |
| Content Type Term | text |
| Content Type Code | txt |
| Source | rdacontent |
| 337 ## - MEDIA TYPE | |
| Media Type Term | computer |
| Media Type Code | c |
| Source | rdamedia |
| 338 ## - CARRIER TYPE | |
| Carrier Type Term | online resource |
| Carrier Type Code | cr |
| Source | rdacarrier |
| 347 ## - | |
| -- | text file |
| -- | |
| -- | rda |
| 490 1# - SERIES STATEMENT | |
| Series statement | Challenges and Advances in Computational Chemistry and Physics ; |
| Volume number/sequential designation | 7 |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | Overview of Methodologies -- Mixed Quantum-Classical Calculations in Biological Systems -- The Oniom Method and its Applications to Enzymatic Reactions -- Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis -- Quantum Mechanical Methods for Biomolecular Simulations -- Fast Quantum Models with Empirical Treatments -- Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions -- Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics -- “Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) -- Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride -- Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies -- Biocatalysis Applications -- Modeling Protonation Equilibria In Biological Macromolecules -- Quantum Mechanical Studies of the Photophysics of DNA and RNA Bases -- Ab Initio Quantum Mechanical/Molecular Mechanical Studies of Histone Modifying Enzymes -- Interpreting The Observed Substrate Selectivity And The Product Regioselectivity In Orf2-Catalyzed Prenylation From X-Ray Structures -- Unraveling the Mechanisms of Ribozyme Catalysis with Multiscale Simulations. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book has three sections that group together different aspects of multi-scale quantum simulations. The first section consists of four chapters that describe strategies for multi-scale quantum models and present an overview of the current state-of-the-art molecular modelling methodologies most relevant to handling these complex systems with quantum mechanics and molecular simulation. With five chapters, the second section mainly focuses on the current efforts to improve the accuracy of quantum calculations using simplified empirical model forms. The last section consists of five chapters focused on the applications of important biological systems using multi-scale quantum models. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology. It is also likely to be of interest to graduate and undergraduate students exposed to these research areas. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry, Physical and theoretical. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Catalysis. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Materials science. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Nanotechnology. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Theoretical and Computational Chemistry. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Catalysis. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Materials Science, general. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Nanotechnology. |
| 655 #7 - INDEX TERM--GENRE/FORM | |
| Genre/form data or focus term | Electronic books. |
| Source of term | local |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | York, Darrin M. |
| Relator term | editor. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Lee, Tai-Sung. |
| Relator term | editor. |
| 710 2# - ADDED ENTRY--CORPORATE NAME | |
| Corporate name or jurisdiction name as entry element | SpringerLink (Online service) |
| 773 0# - HOST ITEM ENTRY | |
| Title | Springer eBooks |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Display text | Printed edition: |
| International Standard Book Number | 9781402099557 |
| 830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE | |
| Uniform title | Challenges and Advances in Computational Chemistry and Physics ; |
| Volume number/sequential designation | 7 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="http://ezproxy.alfaisal.edu/login?url=http://dx.doi.org/10.1007/978-1-4020-9956-4">http://ezproxy.alfaisal.edu/login?url=http://dx.doi.org/10.1007/978-1-4020-9956-4</a> |
| 912 ## - | |
| -- | ZDB-2-CMS |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Library of Congress Classification |
| Koha item type | eBooks |
No items available.