New Algorithms for Macromolecular Simulation

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Leimkuhler, Benedict (Επιμελητής έκδοσης), Chipot, Christophe (Επιμελητής έκδοσης), Elber, Ron (Επιμελητής έκδοσης), Laaksonen, Aatto (Επιμελητής έκδοσης), Mark, Alan (Επιμελητής έκδοσης), Schlick, Tamar (Επιμελητής έκδοσης), Schütte, Christoph (Επιμελητής έκδοσης), Skeel, Robert (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg, 2006.
• Σειρά: Lecture Notes in Computational Science and Engineering, 49
• Θέματα: Computer science.; Computer simulation.; Biomathematics.; Physics.; Biomedical engineering.; Computer Science.; Simulation and Modeling.; Mathematical and Computational Biology.; Theoretical, Mathematical and Computational Physics.; Biomedical Engineering.

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...

Πίνακας περιεχομένων:

• 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.