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New Algorithms for Macromolecular Simulation / edited by Benedict Leimkuhler, Christophe Chipot, Ron Elber, Aatto Laaksonen, Alan Mark, Tamar Schlick, Christoph Schütte, Robert Skeel
(Lecture Notes in Computational Science and Engineering. ISSN:21977100 ; 49)
| データ種別 | 電子ブック |
|---|---|
| 版 | 1st ed. 2006. |
| 出版者 | (Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer) |
| 出版年 | 2006 |
| 大きさ | XVI, 367 p. 85 illus., 8 illus. in color : online resource |
| 著者標目 | Leimkuhler, Benedict editor Chipot, Christophe editor Elber, Ron editor Laaksonen, Aatto editor Mark, Alan editor Schlick, Tamar editor Schütte, Christoph editor Skeel, Robert editor SpringerLink (Online service) |
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| 一般注記 | 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 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 HTTP:URL=https://doi.org/10.1007/3-540-31618-3 |
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| 件 名 | LCSH:Computer simulation LCSH:Biomathematics LCSH:Mathematical physics LCSH:Biomedical engineering FREE:Computer Modelling FREE:Mathematical and Computational Biology FREE:Theoretical, Mathematical and Computational Physics FREE:Biomedical Engineering and Bioengineering |
| 分 類 | LCC:QA76.9.C65 DC23:003.3 |
| 書誌ID | EB00003561 |
| ISBN | 9783540316183 |
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※2019年3月27日以降