Buch, Englisch, Band 49, 367 Seiten, Format (B × H): 155 mm x 235 mm, Gewicht: 651 g
Reihe: Lecture Notes in Computational Science and Engineering
Buch, Englisch, Band 49, 367 Seiten, Format (B × H): 155 mm x 235 mm, Gewicht: 651 g
Reihe: Lecture Notes in Computational Science and Engineering
ISBN: 978-3-540-25542-0
Verlag: Springer Berlin Heidelberg
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.
Zielgruppe
Research
Autoren/Hrsg.
Fachgebiete
- Naturwissenschaften Physik Physik Allgemein Experimentalphysik
- Naturwissenschaften Biowissenschaften Biochemie (nichtmedizinisch)
- Mathematik | Informatik Mathematik Numerik und Wissenschaftliches Rechnen Angewandte Mathematik, Mathematische Modelle
- Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Medizin, Gesundheitswesen Medizintechnik, Biomedizintechnik, Medizinische Werkstoffe
- Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
- Naturwissenschaften Physik Physik Allgemein Geschichte der Physik
- Mathematik | Informatik EDV | Informatik Programmierung | Softwareentwicklung Grafikprogrammierung
- Naturwissenschaften Biowissenschaften Tierkunde / Zoologie Tierphysiologie
- Technische Wissenschaften Sonstige Technologien | Angewandte Technik Medizintechnik, Biomedizintechnik
- Mathematik | Informatik EDV | Informatik Professionelle Anwendung Computersimulation & Modelle, 3-D Graphik
- Naturwissenschaften Chemie Analytische Chemie
Weitere Infos & Material
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.
