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Feldname	Details
Dewey Class	003.3
Titel	Computational Methods for Macromolecules: Challenges and Applications ([EBook] :) : Proceedings of the 3rd International Workshop on Algorithms for Macromolecular Modeling, New York, October 12–14, 2000 / / edited by Tamar Schlick, Hin Hark Gan.
Added Personal Name	Schlick, Tamar editor.
Added Personal Name	Gan, Hin Hark editor.
Other name(s)	SpringerLink (Online service)
Veröffentl	Berlin, Heidelberg : : Springer Berlin Heidelberg : : Imprint: Springer, , 2002.
Physical Details	IX, 504 p. 4 illus. in color. : online resource.
Reihe	Lecture Notes in Computational Science and Engineering 1439-7358 ; ; 24
ISBN	9783642560804
Contents note	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.
System details note	Online access to this digital book is restricted to subscription institutions through IP address (only for SISSA internal users)
Internet Site	http://dx.doi.org/10.1007/978-3-642-56080-4
LINKS ZU 'VERWANDTEN WERKEN	Schlagwörter: . Biochemistry . Biochemistry, general . Bioinformatics . Computational biology . Computational Mathematics and Numerical Analysis . Computer Appl. in Life Sciences . Computer mathematics . Computer simulation . Mathematical Modeling and Industrial Mathematics . Mathematical models . Mathematics . Physics . Simulation and Modeling . Theoretical, Mathematical and Computational Physics . Authors: Gan, Hin Hark . Schlick, Tamar . Corporate Authors: SpringerLink (Online service) . Series: Lecture Notes in Computational Science and Engineering . Classification: 003.3 .

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Computational Methods for Macromolecules: Challenges and Applications: Proceedings of the 3rd International Workshop on Algorithms for Macromolecular Modeling, New York, October 12–14, 2000 /

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