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TitleComputational Methods for Macromolecules: Challenges and Applications [electronic resource] : Proceedings of the 3rd International Workshop on Algorithms for Macromolecular Modeling, New York, October 12-14, 2000 / edited by Tamar Schlick, Hin Hark Gan
ImprintBerlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2002
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Descript IX, 504 p. 4 illus. in color. online resource


Methods for Macromolecular Modeling (M3): Assessment of Progress and Future Perspectives -- I Biomolecular Dynamics Applications -- Mathematics and Molecular Neurobiology -- Structural and Dynamical Characterization of Nuclei Acid Water and Ion Binding Sites -- II Molecular Dynamics Methods -- A Test Set for Molecular Dynamics Algorithms -- Internal Coordinate Molecular Dynamics Based on the Spectroscopic B-Matrix -- The Sigma MD Program and a Generic Interface Applicable to Multi-Functional Programs with Complex, Hierarchical Command Structure -- Overcoming Instabilities in Verlet-I/r-RESPA with the Mollified Impulse Method -- III Monte Carlo Methods -- On the Potential of Monte Carlo Methods for Simulating Macromolecular Assemblies -- Structure Calculation of Protein Segments Connecting Domains with Defined Secondary Structure: A Simulated Annealing Monte Carlo Combined with Biased Scaled Collective Variables Technique -- IV Other Conformational Sampling Methods -- Hierarchical Uncoupling-Coupling of Metastable Conformations -- Automatic Identification of Metastable Conformations via Self-Organized Neural Networks -- V Free Energy Methods -- Equilibrium and Non-Equilibrium Foundations of Free Energy Computational Methods -- Free-Energy Calculations in Protein Folding by Generahzed-Ensemble Algorithms -- Ab Initio QM/MM and Free Energy Calculations of Enzyme Reactions -- VI Long Range Interactions and Fast Electrostatics Methods -- Treecode Algorithms for Computing Nonbonded Particle Interactions -- A New Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-Field Based Calculations for Surfaces, Wires, and Clusters -- Efficient Computational Algorithms for Fast Electrostatics and Molecular Docking -- VII Statistical Approaches to Protein Structures -- Fold Recognition Using the OPLS All-Atom Potential and the Surface Generalized Born Solvent Model -- Identification of Sequence-Specific Tertiary Packing Motifs in Protein Structures using Delaunay Tessellation -- Appendix: Color Plates

Mathematics Computer simulation Biochemistry Bioinformatics Computational biology Computer mathematics Mathematical models Physics Mathematics Mathematical Modeling and Industrial Mathematics Biochemistry general Simulation and Modeling Computer Appl. in Life Sciences Computational Mathematics and Numerical Analysis Theoretical Mathematical and Computational Physics


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