New Algorithms for Macromolecular Simulation PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download New Algorithms for Macromolecular Simulation PDF full book. Access full book title New Algorithms for Macromolecular Simulation by Benedict Leimkuhler. Download full books in PDF and EPUB format.
Author: Benedict Leimkuhler
Publisher: Springer Science & Business Media
ISBN: 3540316183
Category : Computers
Languages : en
Pages : 364
Get Book Here
Book Description
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.
Author: Benedict Leimkuhler
Publisher: Springer Science & Business Media
ISBN: 3540316183
Category : Computers
Languages : en
Pages : 364
Get Book Here
Book Description
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.
Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 0387224645
Category : Science
Languages : en
Pages : 669
Get Book Here
Book Description
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
Author: Peter Deuflhard
Publisher: Springer Science & Business Media
ISBN: 3642583601
Category : Mathematics
Languages : en
Pages : 500
Get Book Here
Book Description
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.
Author: Shaun Forth
Publisher: Springer Science & Business Media
ISBN: 3642300235
Category : Mathematics
Languages : en
Pages : 356
Get Book Here
Book Description
The proceedings represent the state of knowledge in the area of algorithmic differentiation (AD). The 31 contributed papers presented at the AD2012 conference cover the application of AD to many areas in science and engineering as well as aspects of AD theory and its implementation in tools. For all papers the referees, selected from the program committee and the greater community, as well as the editors have emphasized accessibility of the presented ideas also to non-AD experts. In the AD tools arena new implementations are introduced covering, for example, Java and graphical modeling environments or join the set of existing tools for Fortran. New developments in AD algorithms target the efficiency of matrix-operation derivatives, detection and exploitation of sparsity, partial separability, the treatment of nonsmooth functions, and other high-level mathematical aspects of the numerical computations to be differentiated. Applications stem from the Earth sciences, nuclear engineering, fluid dynamics, and chemistry, to name just a few. In many cases the applications in a given area of science or engineering share characteristics that require specific approaches to enable AD capabilities or provide an opportunity for efficiency gains in the derivative computation. The description of these characteristics and of the techniques for successfully using AD should make the proceedings a valuable source of information for users of AD tools.
Author: Tamar Schlick
Publisher: Royal Society of Chemistry
ISBN: 1849735042
Category : Science
Languages : en
Pages : 381
Get Book Here
Book Description
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 application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.
Author: Tarek Mathew
Publisher: Springer Science & Business Media
ISBN: 354077209X
Category : Mathematics
Languages : en
Pages : 775
Get Book Here
Book Description
Domain decomposition methods are divide and conquer computational methods for the parallel solution of partial differential equations of elliptic or parabolic type. The methodology includes iterative algorithms, and techniques for non-matching grid discretizations and heterogeneous approximations. This book serves as a matrix oriented introduction to domain decomposition methodology. A wide range of topics are discussed include hybrid formulations, Schwarz, and many more.
Author: Frank Graziani
Publisher: Springer Science & Business Media
ISBN: 3540773622
Category : Science
Languages : en
Pages : 336
Get Book Here
Book Description
The focus of this book deals with a cross cutting issue affecting all transport disciplines, whether it be photon, neutron, charged particle or neutrino transport. That is, verification and validation. In this book, we learn what the astrophysicist, atmospheric scientist, mathematician or nuclear engineer do to assess the accuracy of their code. What convergence studies, what error analysis, what problems do each field use to ascertain the accuracy of their transport simulations.
Author: Mihail Lucian Pascu
Publisher: Bentham Science Publishers
ISBN: 1681084988
Category : Science
Languages : en
Pages : 507
Get Book Here
Book Description
This monograph is a collection of reviews that presents results obtained from new and somewhat unconventional methods used to fight multiple drug resistance (MDR) acquired by microorganisms and tumours. Two directions are considered: (i) the modification of non-antibiotic medicines by exposure to un-coherent, or laser optical radiation to obtain photoproducts that receive bactericidal or, possibly, tumouricidal properties and (ii) the development of new vectors (micrometric droplets of solutions containing medicinal agents) to transport medicines to targets based on optical and micro spectroscopic methods. Chapters shed light on pendant droplets used for antibiotic drug delivery, the science of lasers and their interactions with fluids in pendant droplets and spectroscopic analyses of droplets used to treat MDR infections. It therefore equips researchers and medical professionals with information about tools that enable them to respond to medical emergencies in challenging environments. The intended readership for this monograph includes graduate students, medical doctors, fluid physicists, biologists, photochemists, and experts in drug delivery methods employed in extreme conditions (such as those found in outer space and hypergravity conditions) who are learning about using techniques such as laser spectroscopy, biophotonics and optofluidics/microfluidics.
Author:
Publisher: Elsevier
ISBN: 0323990932
Category : Science
Languages : en
Pages : 216
Get Book Here
Book Description
Annual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a variety of timely topics, including Atomistic modelling of surface plasmon resonances, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis, Entropy considerations in catalysis, High level computational chemistry methods, and Computational Organofluorine chemistry. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Annual Report on Computational Chemistry series - Covers topics ranging from atomistic modeling of surface plasmon resonances to computational organofluorine chemistry
Author: Holger Gohlke
Publisher: John Wiley & Sons
ISBN: 3527645977
Category : Medical
Languages : en
Pages : 359
Get Book Here
Book Description
Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysis for both novices and experts.
