Multi-scale quantum models for biocatalysis : modern techniques and applications
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 i...
محفوظ في:
| مؤلفون آخرون: | , |
|---|---|
| التنسيق: | Livre numérique |
| اللغة: | Anglais |
| منشور في: |
Dordrecht :
Springer Netherlands : Springer e-books
[20..].
Cham : Springer Nature |
| الطبعة: | 1. |
| سلاسل: | Challenges and Advances in Computational Chemistry and Physics
7 |
| الوصول للمادة أونلاين: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| ملاحظة: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Multi-scale quantum models for biocatalysis, Modern techniques and applications, edited by Darrin M. York, Tai-Sung Lee., Dordrecht, Springer Netherlands, 2009, Challenges and Advances in Computational Chemistry and Physics, 978-1-4020-9955-7 |
جدول المحتويات:
- 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