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New Algorithms for Macromolecular Simulation
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...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor Corporativo: | |
| Otros Autores: | , , , , , , , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Imprint: Springer,
2006.
|
| Edición: | 1st ed. 2006. |
| Colección: | Lecture Notes in Computational Science and Engineering,
49 |
| Temas: | |
| Acceso en línea: | Texto Completo |
MARC
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|---|---|---|---|
| 001 | 978-3-540-31618-3 | ||
| 003 | DE-He213 | ||
| 005 | 20220120172546.0 | ||
| 007 | cr nn 008mamaa | ||
| 008 | 100301s2006 gw | s |||| 0|eng d | ||
| 020 | |a 9783540316183 |9 978-3-540-31618-3 | ||
| 024 | 7 | |a 10.1007/3-540-31618-3 |2 doi | |
| 050 | 4 | |a QA76.9.C65 | |
| 072 | 7 | |a UYM |2 bicssc | |
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| 072 | 7 | |a UYM |2 thema | |
| 082 | 0 | 4 | |a 003.3 |2 23 |
| 245 | 1 | 0 | |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. |
| 250 | |a 1st ed. 2006. | ||
| 264 | 1 | |a Berlin, Heidelberg : |b Springer Berlin Heidelberg : |b Imprint: Springer, |c 2006. | |
| 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 | 1 | |a Lecture Notes in Computational Science and Engineering, |x 2197-7100 ; |v 49 | |
| 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. | ||
| 650 | 0 | |a Computer simulation. | |
| 650 | 0 | |a Biomathematics. | |
| 650 | 0 | |a Mathematical physics. | |
| 650 | 0 | |a Biomedical engineering. | |
| 650 | 1 | 4 | |a Computer Modelling. |
| 650 | 2 | 4 | |a Mathematical and Computational Biology. |
| 650 | 2 | 4 | |a Theoretical, Mathematical and Computational Physics. |
| 650 | 2 | 4 | |a Biomedical Engineering and Bioengineering. |
| 700 | 1 | |a Leimkuhler, Benedict. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 700 | 1 | |a Chipot, Christophe. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 700 | 1 | |a Elber, Ron. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 700 | 1 | |a Laaksonen, Aatto. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 700 | 1 | |a Mark, Alan. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 700 | 1 | |a Schlick, Tamar. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 700 | 1 | |a Schütte, Christoph. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 700 | 1 | |a Skeel, Robert. |e editor. |4 edt |4 http://id.loc.gov/vocabulary/relators/edt | |
| 710 | 2 | |a SpringerLink (Online service) | |
| 773 | 0 | |t Springer Nature eBook | |
| 776 | 0 | 8 | |i Printed edition: |z 9783540809807 |
| 776 | 0 | 8 | |i Printed edition: |z 9783540255420 |
| 830 | 0 | |a Lecture Notes in Computational Science and Engineering, |x 2197-7100 ; |v 49 | |
| 856 | 4 | 0 | |u https://doi.uam.elogim.com/10.1007/3-540-31618-3 |z Texto Completo |
| 912 | |a ZDB-2-SCS | ||
| 912 | |a ZDB-2-SXCS | ||
| 950 | |a Computer Science (SpringerNature-11645) | ||
| 950 | |a Computer Science (R0) (SpringerNature-43710) | ||