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

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

Papildus informācija

Springer Book Archives
Introductory Survey Molecular Dynamics Simulations: The Limits and Beyond 3(36) Herman J. C. Berendsen I Conformational Dynamics Steered Molecular Dynamics 39(27) Sergei Izrailev Sergey Stepaniants Barry Isralewitz Dorina Kosztin Hui Lu Ferenc Molnar Willy Wriggers Klaus Schulten Conformational Transitions of Proteins from Atomistic Simulations 66(12) Volkhard Helms J. Andrew McCommon Conformational Dynamics Simulations of Proteins 78(20) Markus Eichinger Berthold Heymann Helmut Heller Helmut Grubmuller Paul Tavan Computation of Essential Molecular Dynamics by Subdivision Techniques 98(18) Peter Deuf lhard Michael Dellnitz Oliver Junge Christof Schutte Mathematical Model of the Nucleic Acids Conformational Transitions with Hysteresis over Hydration--Dehydration Cycle 116(13) Michael Ye. Tolstorukov Konstantin M. Virnik II Thermodynamic Modelling Simulation Studies of Protein-Ligand Interactions 129(20) Jan Hermans Geoffrey Mann Lu Wang Li Zhang Estimating Relative Free Energies from a Single Simulation of the Initial State 149(14) Alan E. Mark Heiko Schafer Haiyan Liu Wilfred van Gunsteren Exploration of Peptide Free Energy Surfaces 163(13) Krzysztof Kuczera Prediction of pKas of Titratable Residues in Proteins Using a Poisson- Boltzmann Model of the Solute-Solvent System 176(21) Jan Antosiewicz Elzbieta Blachut-Okrasinska Tomasz Grycuk James M. Briggs Stanislaw T. Wlodek Bogdan Lesyng J. Andrew McCammon Exploiting Tsallis Statistics 197(15) John E. Straub Ioan Andricioaei New Techniques for the Construction of Residue Potentials for Protein Folding 212(15) Arnold Neumaier Stefan Dallwig Waltraud Huyer Hermann Schichl III Enhanced Time-Stepping Algorithms Some Failures and Successes of Long-Timestep Approaches to Biomolecular Simulations 227(36) Tamar Schlick Application of a Stochastic Path Integral Approach to the Computations of an Optimal Path and Ensembles of Trajectories 263(18) Ron Elber Benoit Roux Roberto Olender On Some Difficulties in Integrating Highly Oscillatory Hamiltonian Systems 281(16) Uri M. Ascher Sebastian Reich Molecular Dynamics in Systems with Multiple Time Scales: Reference System Propagator Algorithms 297(21) Bruce J. Berne The Five Femtosecond Time Step Barrier 318(14) Robert D. Skeel Jesus A. Izaguirre Long Time Step MD Simulations Using Split Integration Symplectic Method 332(17) Dusanka Janezic Franci Merzel Comparison of Geometric Integrators for Rigid Body Simulation 349(16) Benedict J. Leimkuhler IV Quantum-Classical Simulations New Methods in Quantum Molecular Dynamics of Large Polyatomic Systems 365(15) Pavel Jungwirth R. Benny Gerber Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model 380(16) Christof Schutte Folkmar A. Bornemann Numerical Integrators for Quantum-Classical Molecular Dynamics 396(16) Peter Nettesheim Christof Schutte Symplectic Multiple-Time-Stepping Integrators for Quantum-Classical Molecular Dynamics 412(9) Peter Nettesheim Sebastian Reich A Bunch of Time Integrators for Quantum / Classical Molecular Dynamics 421(12) Marlis Hochbruck Christian Lubich Applications of Ab-Initio Molecular Dynamics Simulations in Chemistry and Polymer Science 433(9) Robert J. Meier Polarons of Molecular Crystal Model by Nonlocal Dynamical Coherent Potential Method 442(17) Sergiy V. Izvekov V Parallel Force Field Evaluation Ewald and Multipole Methods for Periodic N-Body Problems 459(13) John A. Board, Jr. Christopher W. Humphres Christophe G. Lambert William T. Rankin Abdulnour Y. Toukmaji Avoiding Algorithmic Obfuscation in a Message-Driven Parallel MD Code 472(11) James C. Phillips Robert Brunner Aritomo Shinozaki Milind Bhandarkar Neal Krawetz Attila Gursoy Laxmikant Kale Robert D. Skeel Klaus Schulten Parallel Molecular Dynamics Using Force Decomposition 483 Daniel Okunbor Ravi Murty
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