Computational Methods for Macromolecules: Challenges and Applications Proceedings of the 3rd International Workshop on Algorithms for Macromolecular Modeling, New York, October 12–14, 2000
| Other Authors: | , |
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| Format: | eBook |
| Language: | English |
| Published: |
Berlin, Heidelberg
Springer Berlin Heidelberg
2002, 2002
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| Edition: | 1st ed. 2002 |
| Series: | Lecture Notes in Computational Science and Engineering
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| Subjects: | |
| Online Access: | |
| Collection: | Springer Book Archives -2004 - Collection details see MPG.ReNa |
Table of Contents:
- Identification of Sequence-Specific Tertiary Packing Motifs in Protein Structures using Delaunay Tessellation
- Appendix: Color Plates
- 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
- FoldRecognition Using the OPLS All-Atom Potential and the Surface Generalized Born Solvent Model
- 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