Computational approaches for studying enzyme mechanism. Part A (2016)
- Record Type:
- Book
- Title:
- Computational approaches for studying enzyme mechanism. Part A (2016)
- Main Title:
- Computational approaches for studying enzyme mechanism.
- Further Information:
- Note: Volume editor, Gregory Voth.
- Editors:
- Voth, Gregory A
- Contents:
- 1. The Role of Molecular Dynamics Potential of Mean Force Calculations in the Investigation of Enzyme Catalysis; Yue Yang, Lili Pan, Felice C. Lightstone and Kenneth M. Merz, Jr; 2. Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins; Akshaya Kumar Das and Markus Meuwly; 3. Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways; Dongsheng Wu, Mikolai I. Fajer, Liaoran Cao, Xiaolin Cheng and Wei Yang; 4. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis ; Fiona L. Kearns, Phillip S. Hudson, Stefan Boresch and H. Lee Woodcock; 5. Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions; Yanzi Zhou, Shenglong Wang, Yongle Li and Yingkai Zhang; 6. QM/MM Calculations on Proteins; Ulf Ryde; 7. Enzymatic Cleavage of Glycosidic Bonds: Strategies on how to Setup and Control a QM/MM Metadynamics Simulation; Lluís Raich, Alba Nin-Hill, Albert Ardèvol and Carme Rovira; 8. Towards Determining ATPase Mechanism in ABC-Transporters: Development of the Reaction Path Force Matching QM/MM Method; Yan Zhou, Pedro Ojeda-May, Mulpuri Nagaraju and Jingzhi Pu; 9. QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes; Daniel Roston and Qiang Cui; 10. Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions; Mudit Dixit, Susanta Das, Anil Ranu Mhashal, Reuven Eitan and Dan Thomas Major; 11. Examinations of the Chemical1. The Role of Molecular Dynamics Potential of Mean Force Calculations in the Investigation of Enzyme Catalysis; Yue Yang, Lili Pan, Felice C. Lightstone and Kenneth M. Merz, Jr; 2. Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins; Akshaya Kumar Das and Markus Meuwly; 3. Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways; Dongsheng Wu, Mikolai I. Fajer, Liaoran Cao, Xiaolin Cheng and Wei Yang; 4. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis ; Fiona L. Kearns, Phillip S. Hudson, Stefan Boresch and H. Lee Woodcock; 5. Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions; Yanzi Zhou, Shenglong Wang, Yongle Li and Yingkai Zhang; 6. QM/MM Calculations on Proteins; Ulf Ryde; 7. Enzymatic Cleavage of Glycosidic Bonds: Strategies on how to Setup and Control a QM/MM Metadynamics Simulation; Lluís Raich, Alba Nin-Hill, Albert Ardèvol and Carme Rovira; 8. Towards Determining ATPase Mechanism in ABC-Transporters: Development of the Reaction Path Force Matching QM/MM Method; Yan Zhou, Pedro Ojeda-May, Mulpuri Nagaraju and Jingzhi Pu; 9. QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes; Daniel Roston and Qiang Cui; 10. Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions; Mudit Dixit, Susanta Das, Anil Ranu Mhashal, Reuven Eitan and Dan Thomas Major; 11. Examinations of the Chemical Step in Enzyme Catalysis; Priyanka Singh, Zahidul Islam and Amnon Kohen; 12. Use of QM/DMD as a Multiscale Approach to Modelling Metalloenzymes; Nathan M. Gallup and Anastassia N. Alexandrova; 13. Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange; Adam Duster, Christina Garza and Hai Lin; 14. Enzymatic Kinetic Isotope Effects from Path Integral Free Energy Perturbation (PI- FEP) Theory; Jiali Gao; 15. Simulating Nuclear and Electronic Quantum Effects in Enzymes; Lu Wang, Christine M. Isborn and Thomas E. Markland; 16. Using Molecular Simulation to Study Biocatalysis in Ionic Liquids; K. G. Sprenger and Jim Pfaendtner; 17. The MoD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes; Mikhail Askerka, Junming Ho, Enrique R. Batista, Jose A Gascón and Victor S. Batista … (more)
- Publisher Details:
- Amsterdam : Academic Press
- Publication Date:
- 2016
- Extent:
- 1 online resource
- Subjects:
- 572.744
Enzymes
Enzymes -- Data processing - Languages:
- English
- ISBNs:
- 9780128053638
- Related ISBNs:
- 9780128053478
- Notes:
- Note: Description based on CIP data; item not viewed.
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- Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
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- Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.
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- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD.DS.95855
- Ingest File:
- 02_035.xml