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04497nam a22005895i 4500 |
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978-3-540-31618-3 |
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DE-He213 |
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20151204143214.0 |
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100301s2006 gw | s |||| 0|eng d |
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|a 9783540316183
|9 978-3-540-31618-3
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|a 10.1007/3-540-31618-3
|2 doi
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|a QA76.9.C65
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|a UGK
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|a COM072000
|2 bisacsh
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|a 003.3
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|a New Algorithms for Macromolecular Simulation
|h [electronic resource] /
|c edited by Benedict Leimkuhler, Christophe Chipot, Ron Elber, Aatto Laaksonen, Alan Mark, Tamar Schlick, Christoph Schütte, Robert Skeel.
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|a Berlin, Heidelberg :
|b Springer Berlin Heidelberg,
|c 2006.
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| 300 |
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|a XVI, 367 p. 85 illus., 8 illus. in color.
|b online resource.
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|a text
|b txt
|2 rdacontent
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|a computer
|b c
|2 rdamedia
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|a online resource
|b cr
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|a text file
|b PDF
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|a Lecture Notes in Computational Science and Engineering,
|x 1439-7358 ;
|v 49
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|a 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.
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|a 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.
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|a Computer science.
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|a Computer simulation.
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|a Biomathematics.
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|a Physics.
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|a Biomedical engineering.
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|a Computer Science.
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| 650 |
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|a Simulation and Modeling.
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| 650 |
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|a Mathematical and Computational Biology.
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| 650 |
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|a Theoretical, Mathematical and Computational Physics.
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| 650 |
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|a Biomedical Engineering.
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| 700 |
1 |
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|a Leimkuhler, Benedict.
|e editor.
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| 700 |
1 |
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|a Chipot, Christophe.
|e editor.
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| 700 |
1 |
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|a Elber, Ron.
|e editor.
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| 700 |
1 |
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|a Laaksonen, Aatto.
|e editor.
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| 700 |
1 |
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|a Mark, Alan.
|e editor.
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| 700 |
1 |
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|a Schlick, Tamar.
|e editor.
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| 700 |
1 |
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|a Schütte, Christoph.
|e editor.
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| 700 |
1 |
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|a Skeel, Robert.
|e editor.
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| 710 |
2 |
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|a SpringerLink (Online service)
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| 773 |
0 |
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|t Springer eBooks
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| 776 |
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8 |
|i Printed edition:
|z 9783540255420
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| 830 |
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|a Lecture Notes in Computational Science and Engineering,
|x 1439-7358 ;
|v 49
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| 856 |
4 |
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|u http://dx.doi.org/10.1007/3-540-31618-3
|z Full Text via HEAL-Link
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| 912 |
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|a ZDB-2-SCS
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| 950 |
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|a Computer Science (Springer-11645)
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