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

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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

By: P. Deuflhard, J. Hermans, B. Leimkuhler

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Paperback | 1 December 1997 | Edition Number 4

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516 Pages

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22.86 x 15.24 x 2.54

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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.

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

Computational Molecular Dynamics - Challenges, Methods, Ideas

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

At a Glance

Paperback

Shipping

How to return your order

Defective items

You Can Find This Book In

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