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Molecular Modeling and Simulation
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Molecular Modeling and Simulation: An Interdisciplinary Guide
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Innovations in Biomolecular Modeling and Simulations
The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and applicat...
What's Happening in the Mathematical Sciences, Volume 3
Beautifully produced and marvelously written this volume contains 10 articles on recent developments in the field. In an engaging, reader-friendly style, Cipra explores topics ranging from Fermat's Last Theorem to Computational Fluid Dynamics. The volumes in this series are intended to highlight the many roles mathematics plays in the modern world. Volume 3 includes articles on: a new mathematical methods that's taking Wall Street by storm, "Ultra-parallel" supercomputing with DNA, and how a mathematician found the famous flaw in the Pentium chip. Unique in kind, lively in style, Volume 3 of What's Happening in the Mathematical Sciences is a delight to read and a valuable source of information.
Innovations in Biomolecular Modeling and Simulations
This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts.
Computational studies of RNA and DNA
This book integrates modern computational studies of nucleic acids, ranging from advanced electronic structure quantum chemical calculations through explicit solvent molecular dynamics (MD) simulations up to mesoscopic modelling, with the main focus given to the MD field. It gives an equal emphasis to the leading methods and applications while successes as well as pitfalls of the computational techniques are discussed.
Mathematical Approaches to Biomolecular Structure and Dynamics
This IMA Volume in Mathematics and its Applications MATHEMATICAL APPROACHES TO BIOMOLECULAR STRUCTURE AND DYNAMICS is one of the two volumes based on the proceedings of the 1994 IMA Sum mer Program on "Molecular Biology" and comprises Weeks 3 and 4 of the four-week program. Weeks 1 and 2 appeared as Volume 81: Genetic Mapping and DNA Sequencing. We thank Jill P. Mesirov, Klaus Schulten, and De Witt Sumners for organizing Weeks 3 and 4 of the workshop and for editing the proceedings. We also take this opportunity to thank the National Institutes of Health (NIH) (National Center for Human Genome Research), the National Science Foundation (NSF) (Biological Instrumen tation and Resources), and t...
New Algorithms for Macromolecular Simulation
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.
Computational Methods for Macromolecules: Challenges and Applications
This special volume collects invited articles by participants of the Third International Workshop on Methods for Macromolecular Modeling, Courant Institute of Mathematical Sciences, Oct. 12-14, 2000. Leading developers of methods for biomolecular simulations review advances in Monte Carlo and molecular dynamics methods, free energy computational methods, fast electrostatics (particle-mesh Ewald and fast multipole methods), mathematics, and molecular neurobiology, nucleic acid simulations, enzyme reactions, and other essential applications in biomolecular simulations. A Perspectives article by the editors assesses the directions and impact of macromolecular modeling research, including genomics and proteomics. These reviews and original papers by applied mathematicians, theoretical chemists, biomedical researchers, and physicists are of interest to interdisciplinary research students, developers and users of biomolecular methods in academia and industry.
Computational Molecular Dynamics: Challenges, Methods, Ideas
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.
