New Algorithms for Macromolecular Simulation [E-Book] / edited by Benedict Leimkuhler, Christophe Chipot, Ron Elber, Aatto Laaksonen, Alan Mark, Tamar Schlick, Christoph Schütte, Robert Skeel.
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...
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Personal Name(s): | Chipot, Christophe, editor |
Elber, Ron, editor / Laaksonen, Aatto, editor / Leimkuhler, Benedict, editor / Mark, Alan, editor / Schlick, Tamar, editor / Schütte, Christoph, editor / Skeel, Robert, editor | |
Imprint: |
Berlin, Heidelberg :
Springer,
2006
|
Physical Description: |
XVI, 367 p. 85 illus., 8 illus. in color. online resource. |
Note: |
englisch |
ISBN: |
9783540316183 |
DOI: |
10.1007/3-540-31618-3 |
Series Title: |
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"name" and "number" keys or a flat string containing only the series
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Lecture Notes in Computational Science and Engineering ;
49 |
Subject (ZB): | |
Subject (LOC): | |
Classification: |
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084 | 0 | |a CHX - Chemical thermodynamics | |
245 | 1 | 0 | |a New Algorithms for Macromolecular Simulation |h [E-Book] / |c edited by Benedict Leimkuhler, Christophe Chipot, Ron Elber, Aatto Laaksonen, Alan Mark, Tamar Schlick, Christoph Schütte, Robert Skeel. |
264 | 1 | |a Berlin, Heidelberg : |b Springer, |c 2006 |e (Springer LINK) |f SpringerComputerScience20180619 | |
300 | |a XVI, 367 p. 85 illus., 8 illus. in color. |b online resource. | ||
336 | |a text |b txt |2 rdacontent | ||
337 | |a computer |b c |2 rdamedia | ||
338 | |a online resource |b cr |2 rdacarrier | ||
347 | |a text file |b PDF |2 rda | ||
490 | |a Lecture Notes in Computational Science and Engineering ; |v 49 | ||
500 | |a englisch | ||
505 | 0 | |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. | |
520 | |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. | ||
596 | |a 1 | ||
650 | 0 | |a Biomathematics. | |
650 | 0 | |a Biomedical engineering. | |
650 | 0 | |a Computer science. | |
650 | 0 | |a Computer simulation. | |
650 | 0 | |a Physics. | |
650 | 4 | |a molecular modeling | |
700 | 1 | |a Chipot, Christophe, |e editor | |
700 | 1 | |a Elber, Ron, |e editor | |
700 | 1 | |a Laaksonen, Aatto, |e editor | |
700 | 1 | |a Leimkuhler, Benedict, |e editor | |
700 | 1 | |a Mark, Alan, |e editor | |
700 | 1 | |a Schlick, Tamar, |e editor | |
700 | 1 | |a Schütte, Christoph, |e editor | |
700 | 1 | |a Skeel, Robert, |e editor | |
856 | 4 | 0 | |u http://dx.doi.org/10.1007/3-540-31618-3 |z Volltext |
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932 | |a Computer Science (Springer-11645) | ||
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