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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 - libri usati

2009, ISBN: 9781402099557

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Dettagli del libro
Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications (Challenges and Advances in Computational Chemistry and Physics, 7, Band 7)
Autore:
Titolo:
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.

Informazioni dettagliate del libro - 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
Copertina rigida
Anno di pubblicazione: 2009
Editore: York, Darrin M. Lee, Tai-Sung, Springer
422 Pagine
Peso: 0,867 kg
Lingua: eng/Englisch

Libro nella banca dati dal 2009-05-11T10:50:11+02:00 (Zurich)
Pagina di dettaglio ultima modifica in 2024-03-03T21:35:00+01:00 (Zurich)
ISBN/EAN: 140209955X

ISBN - Stili di scrittura alternativi:
1-4020-9955-X, 978-1-4020-9955-7
Stili di scrittura alternativi e concetti di ricerca simili:
Autore del libro : tai, lee, kim sung
Titolo del libro: computational chemistry, scale, biocatalysis, model, have never been modern, modern applications, techniques chemistry, advances quantum chemistry

Dati dell'editore

Autore: Darrin M. York; Tai-Sung Lee
Titolo: Challenges and Advances in Computational Chemistry and Physics; Multi-scale Quantum Models for Biocatalysis - Modern Techniques and Applications
Editore: Springer; Springer Netherland
420 Pagine
Anno di pubblicazione: 2009-05-27
Dordrecht; NL
Stampato / Fatto in
Peso: 0,811 kg
Lingua: Inglese
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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