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Multi-Scale Quantum Models for Biocatalysis / Modern Techniques and Applications / Darrin M York (u. a.) / Buch / XIV / Englisch / 2009 / Springer Netherland / EAN 9781402099557 - York, Darrin M
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Multi-Scale Quantum Models for Biocatalysis / Modern Techniques and Applications / Darrin M York (u. a.) / Buch / XIV / Englisch / 2009 / Springer Netherland / EAN 9781402099557 - edition reliée, livre de poche

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Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications (Challenges and Advances in Computational Chemistry and Physics, 7, Band 7)
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Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications (Challenges and Advances in Computational Chemistry and Physics, 7, Band 7)
Auteur:
Titre:
ISBN:

140209955X


"Multi-scale Quantum Models for Biocatalysis" 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 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. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.

Informations détaillées sur le livre - Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications (Challenges and Advances in Computational Chemistry and Physics, 7, Band 7)


EAN (ISBN-13): 9781402099557
ISBN (ISBN-10): 140209955X
Version reliée
Date de parution: 2009
Editeur: York, Darrin M. Lee, Tai-Sung, Springer
422 Pages
Poids: 0,867 kg
Langue: eng/Englisch

Livre dans la base de données depuis 2009-05-11T10:50:11+02:00 (Paris)
Page de détail modifiée en dernier sur 2024-03-03T21:35:00+01:00 (Paris)
ISBN/EAN: 140209955X

ISBN - Autres types d'écriture:
1-4020-9955-X, 978-1-4020-9955-7
Autres types d'écriture et termes associés:
Auteur du livre: tai, lee, kim sung
Titre du livre: computational chemistry, scale, biocatalysis, model, have never been modern, modern applications, techniques chemistry, advances quantum chemistry

Données de l'éditeur

Auteur: Darrin M. York; Tai-Sung Lee
Titre: Challenges and Advances in Computational Chemistry and Physics; Multi-scale Quantum Models for Biocatalysis - Modern Techniques and Applications
Editeur: Springer; Springer Netherland
420 Pages
Date de parution: 2009-05-27
Dordrecht; NL
Imprimé / Fabriqué en
Poids: 0,811 kg
Langue: Anglais
320,99 € (DE)
329,99 € (AT)
354,00 CHF (CH)
POD
XIV, 420 p.

BB; Theoretical and Computational Chemistry; Hardcover, Softcover / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; Biocatalysis; Free Energy Methods; Linear Scaling Techniques; Path Integrals; Polarizable Force Fields; Potential; QM/MM methods; Solvent Boundries; abinitio MD; catalysis; nanotechnology; Catalysis; Materials Science, general; Nanotechnology; Theoretical Chemistry; Catalysis; Materials Science; Nanotechnology; Katalyse; Materialwissenschaft; Nanotechnologie; BC; EA

Overview of methodologies: 1. Mixed Quantum-Classical Calculations in Biological Systems. 2. The ONIOM Method and its Applications to Enzymatic Reactions. 3. Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis. 4. Quantum Mechanical Methods for Electronic Structure and Internuclear Quantum - Statistical Calculations in Enzyme Catalysis. Fast quantum models with empirical treatments: 5. Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions. 6. Design of next generation force fields from ab initio computations: beyond point charges electrostatics. 7. Multi-scale QM/MM methods with Self-Consistent-Charge Density-Functional- Tight - Binding (SCC-DFTB). 8. Coarse-Grained Intermolecular Potentials Derived from the Effective Fragment Potential: Application to Water, Benzene, and Carbon Tetrachloride. 9. Formalisms for the explicit inclusion of electronic polarizability in molecular modeling and dynamics studies. Biocatalysis applications: 10. Modeling Protonation Equilibria in Biological Macromolecules. 11. Quantum Mechanical Studies of the Photophysics of DNA and RNA bases. 12. Ab Initio Quantum Mechanical/Molecular Mechanical Studies of Histone Modifying Enzymes. 13. Interpreting the Observed Substrate Selectivity and the Product Regioselectivity in Orf2-Catalyzed Prenylation from X-ray structures. 14. Unraveling the mechanisms of ribozyme catalysis with multi-scale simulations.
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