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
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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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Lecture Notes in Computational Science and Engineering ;
49 |
Subject (ZB): | |
Subject (LOC): | |
Classification: |
- 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.