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| LEADER |
02755nam a22003735i 4500 |
| 001 |
978-1-4020-9956-4 |
| 005 |
20191026051453.0 |
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cr nn 008mamaa |
| 008 |
100301s2009 ne | s |||| 0|eng d |
| 020 |
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|a 9781402099564
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| 024 |
7 |
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|a 10.1007/978-1-4020-9956-4
|2 doi
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| 040 |
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|a Sistema de Bibliotecas del Tecnológico de Costa Rica
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| 245 |
1 |
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|a Multi-scale Quantum Models for Biocatalysis
|b Modern Techniques and Applications /
|c edited by Darrin M. York, Tai-Sung Lee.
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| 250 |
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|a 1st ed. 2009.
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| 260 |
# |
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|a Dordrecht :
|b Springer Netherlands :
|b Imprint: Springer,
|c 2009.
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| 300 |
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|a XIV, 420 p.
|b online resource.
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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| 490 |
1 |
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|a Challenges and Advances in Computational Chemistry and Physics,
|v 7
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| 505 |
0 |
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|a 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.
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| 650 |
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|a Chemistry, Physical and theoretical.
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| 650 |
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0 |
|a Catalysis.
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| 650 |
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0 |
|a Materials science.
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| 650 |
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|a Nanotechnology.
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| 650 |
1 |
4 |
|a Theoretical and Computational Chemistry.
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| 650 |
2 |
4 |
|a Catalysis.
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| 650 |
2 |
4 |
|a Materials Science, general.
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| 650 |
2 |
4 |
|a Nanotechnology.
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| 700 |
1 |
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|a York, Darrin M.
|e editor.
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| 700 |
1 |
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|a Lee, Tai-Sung.
|e editor.
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| 710 |
2 |
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|a SpringerLink (Online service)
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| 773 |
0 |
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|t Springer eBooks
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| 856 |
4 |
0 |
|u https://doi.org/10.1007/978-1-4020-9956-4
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