| Description |
1 online resource (xvi, 362 pages) : illustrations |
| Series |
Lecture notes in computational science and engineering ; v. 49 |
|
Lecture notes in computational science and engineering ; v. 49.
|
| Contents |
Macromolecular Models: From Theories to Effective Algorithms -- Membrane Protein Simulations: Modelling a Complex Environment -- Modeling and Simulation Based Approaches for Investigating Allosteric Regulation in Enzymes -- Exploring the Connection Between Synthetic and Natural RNAs in Genomes: A Novel Computational Approach -- Learning to Align Sequences: A Maximum-Margin Approach -- Minimization of Complex Molecular Landscapes -- Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface -- The Protein Folding Problem -- Dynamical and Stochastic-Dynamical Foundations for Macromolecular Modelling -- Biomolecular Sampling: Algorithms, Test Molecules, and Metrics -- Approach to Thermal Equilibrium in Biomolecular Simulation -- The Targeted Shadowing Hybrid Monte Carlo (TSHMC) Method -- The Langevin Equation for Generalized Coordinates -- Metastability and Dominant Eigenvalues of Transfer Operators -- Computation of the Free Energy -- Free Energy Calculations in Biological Systems. How Useful Are They in Practice? -- Numerical Methods for Calculating the Potential of Mean Force -- Replica-Exchange-Based Free-Energy Methods -- Fast Electrostatics and Enhanced Solvation Models -- Implicit Solvent Electrostatics in Biomolecular Simulation -- New Distributed Multipole Metdhods for Accurate Electrostatics in Large-Scale Biomolecular Simulations -- Quantum-Chemical Models for Macromolecular Simulation -- Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules -- Quantum Chemistry Simulations of Glycopeptide Antibiotics -- Panel Discussion |
| Summary |
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art |
| Bibliography |
Includes bibliographical references |
| Notes |
English |
|
Print version record |
| In |
Springer e-books |
| Subject |
Molecules -- Models.
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Algorithms.
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Computer simulation.
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Macromolecules -- Computer simulation -- Congresses
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Computer algorithms.
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Digital computer simulation.
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Models, Molecular
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Algorithms
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Computer Simulation
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Macromolecular Substances
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algorithms.
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simulation.
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SCIENCE -- Chemistry -- Organic.
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Informatique.
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Macromolecules -- Computer simulation.
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Digital computer simulation.
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Computer algorithms.
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Algorithms.
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Computer simulation.
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Molecules -- Models.
|
| Genre/Form |
Conference papers and proceedings.
|
| Form |
Electronic book
|
| Author |
Leimkuhler, B
|
| LC no. |
2005932829 |
| ISBN |
9783540316183 |
|
3540316183 |
|
3540255427 |
|
9783540255420 |
|
1280618841 |
|
9781280618840 |
|
6610618844 |
|
9786610618842 |
|
