Paneth, Piotr

Kinetics and Dynamics

Paneth, Piotr - Kinetics and Dynamics, ebook


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ISBN: 9789048130344
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Table of contents

1. Ca2+ Reactivity in the Gas Phase. Bonding, Catalytic Effects and Coulomb Explosions
Inés Corral, Cristina Trujillo, Jean-Yves Salpin, Manuel Yáñez

2. From the Gas Phase to a Lipid Membrane Environment: DFT and MD Simulations of Structure and Dynamics of Hydrogen-Bonded Solvates of Bifunctional Heteroazaaromatic Compounds
Alexander Kyrychenko, Jacek Waluk

3. Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond
Mirjana Eckert-Maksić, Ivana Antol, Mario Vazdar, Mario Barbatti, Hans Lischka

4. Design of Catalysts for Asymmetric Organic Reactions Through Density Functional Calculations
C. B. Shinisha, Deepa Janardanan, Raghavan B. Sunoj

5. Reactive Processes with Molecular Simulations
Sabyashachi Mishra, Markus Meuwly

6. Theoretical Studies of Polymerisation Reactions
Marek Cypryk, Grzegorz Krasiński

7. Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics
Dmytro Kosenkov, Yana Kholod, Leonid Gorb, Jerzy Leszczynski

8. Simulation of Charge Transfer in DNA
Tomáš Kubař, Marcus Elstner

9. Quantum-Mechanical Molecular Dynamics of Charge Transfer
Victor M. Anisimov, Claudio N. Cavasotto

10. Beyond Standard Quantum Chemical Semi-Classic Approaches: Towards a Quantum Theory of Enzyme Catalysis
Orlando Tapia

11. Molecular Dynamics Simulations: Difficulties, Solutions and Strategies for Treating Metalloenzymes
Sérgio F. Sousa, Pedro A. Fernandes, Maria João Ramos

12. QM/MM Energy Functions, Configuration Optimizations, and Free Energy Simulations of Enzyme Catalysis
Haiyan Liu

13. Computational Modeling of Biological Systems: The LDH Story
Silvia Ferrer, Sergio Martí, Vicent Moliner, Iñaki Tuñón

14. Enzyme Dynamics and Catalysis: Insights from Simulations
John D. McGeagh, Adrian J. Mulholland

15. Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study
Yirong Mo, Zexing Cao, Yuchun Lin

16. Challenges for Computer Simulations in Drug Design
Hannes G. Wallnoefer, Thomas Fox, Klaus R. Liedl

17. Interpretation of Kinetic Isotope Effects in Enzymatic Cleavage of Carbon-Hydrogen Bonds
Willem Siebrand, Zorka Smedarchina

18. Tunneling Transmission Coefficients: Toward More Accurate and Practical Implementations
Rubén Meana-Pañeda, Antonio Fernández-Ramos

19. Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-Catalysed H-Tunnelling Reactions
Linus O. Johannissen, Sam Hay, Jiayun Pang, Michael J. Sutcliffe, Nigel S. Scrutton

Keywords: Chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Materials Science, general, Molecular Medicine

Publication year
Challenges and Advances in Computational Chemistry and Physics
Page amount
17 pages
Natural Sciences

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