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Computational Molecular Dynamics - Challenges, Methods, Ideas : Proceedings of the 2nd International Symposium on Algorithms for Macromolecular Modelling, Berlin, May 21-24, 1997 :  Proceedings of the 2nd International Symposium on Algorithms for Macromolecular Modelling, Berlin, May 21-24, 1997 - Peter Deuflhard

Computational Molecular Dynamics - Challenges, Methods, Ideas : Proceedings of the 2nd International Symposium on Algorithms for Macromolecular Modelling, Berlin, May 21-24, 1997

Proceedings of the 2nd International Symposium on Algorithms for Macromolecular Modelling, Berlin, May 21-24, 1997

By: Peter Deuflhard (Editor), Jan Hermans (Editor), Benedict Leimkuhler (Editor), A. Mark (Editor), Robert D. Skeel (Editor)

Paperback

Published: 1998
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On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics.The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.

Molecular Dynamics Simulations: The Limits and Beyondp. 3
Steered Molecular Dynamicsp. 39
Conformational Transitions of Proteins from Atomistic Simulationsp. 66
Conformational Dynamics Simulations of Proteinsp. 78
Computation of Essential Molecular Dynamics by Subdivision Techniquesp. 98
Mathematical Model of the Nucleic Acids Conformational Transitions with Hysteresis over Hydration-Dehydration Cyclep. 116
Simulation Studies of Protein-Ligand Interactionsp. 129
Estimating Relative Free Energies from a Single Simulation of the Initial Statep. 149
Exploration of Peptide Free Energy Surfacesp. 163
Prediction of pK[subscript a]s of Titratable Residues in Proteins Using a Poisson-Boltzmann Model of the Solute-Solvent Systemp. 176
Exploiting Tsallis Statisticsp. 197
New Techniques for the Construction of Residue Potentials for Protein Foldingp. 212
Some Failures and Successes of Long-Timestep Approaches to Biomolecular Simulationsp. 227
Application of a Stochastic Path Integral Approach to the Computations of an Optimal Path and Ensembles of Trajectoriesp. 263
On Some Difficulties in Integrating Highly Oscillatory Hamiltonian Systemsp. 281
Molecular Dynamics in Systems with Multiple Time Scales: Reference System Propagator Algorithmsp. 297
The Five Femtosecond Time Step Barrierp. 318
Long Time Step MD Simulations Using Split Integration Symplectic Methodp. 332
Comparison of Geometric Integrators for Rigid Body Simulationp. 349
New Methods in Quantum Molecular Dynamics of Large Polyatomic Systemsp. 365
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9783540632429
ISBN-10: 3540632425
Series: Lecture Notes in Computer Science and Engineering
Audience: General
Format: Paperback
Language: English
Number Of Pages: 494
Published: 1998
Publisher: Springer-Verlag Berlin and Heidelberg Gmbh & Co. Kg
Country of Publication: DE
Dimensions (cm): 23.39 x 15.6  x 2.64
Weight (kg): 0.72
Edition Number: 4