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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor Corporativo: SpringerLink (Online service)
Otros Autores: Leimkuhler, Benedict (Editor ), Chipot, Christophe (Editor ), Elber, Ron (Editor ), Laaksonen, Aatto (Editor ), Mark, Alan (Editor ), Schlick, Tamar (Editor ), Schütte, Christoph (Editor ), Skeel, Robert (Editor )
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:
Computer simulation.
Biomathematics.
Mathematical physics.
Biomedical engineering.
Computer Modelling.
Mathematical and Computational Biology.
Theoretical, Mathematical and Computational Physics.
Biomedical Engineering and Bioengineering.
Acceso en línea:Texto Completo
Tabla de Contenidos:
  • 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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