combined quantum mechanical and molecular mechanical modelling of biomolecular interactions advances in protein chemistry and structural biology

Download Book Combined Quantum Mechanical And Molecular Mechanical Modelling Of Biomolecular Interactions Advances In Protein Chemistry And Structural Biology in PDF format. You can Read Online Combined Quantum Mechanical And Molecular Mechanical Modelling Of Biomolecular Interactions Advances In Protein Chemistry And Structural Biology here in PDF, EPUB, Mobi or Docx formats.

Combined Quantum Mechanical And Molecular Mechanical Modelling Of Biomolecular Interactions

Author :
ISBN : 9780128020180
Genre : Science
File Size : 52. 93 MB
Format : PDF, ePub
Download : 298
Read : 310

Get This Book


Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics. Describes advances in application of powerful techniques in the biosciences Provides cutting-edge developments in protein chemistry and structural biology Chapters are written by authorities in their field Targeted to a wide audience of researchers, specialists, and students

Advances In Protein Chemistry And Structural Biology

Author :
ISBN : 9780128003732
Genre : Science
File Size : 73. 69 MB
Format : PDF
Download : 536
Read : 1176

Get This Book


This eclectic volume features two major topics: applications of mass spectrometry in bioscience; and computational methods for analysis of protein structure and interactions with other macromolecules. Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins. Each thematically organized volume is guest edited by leading experts in a broad range of protein-related topics. Describes advances in application of powerful techniques in a wide bioscience area Chapters are written by authorities in their field Targeted to a wide audience of researchers, specialists, and students The information provided in the volume is well supported by a number of high quality illustrations, figures, and tables

Quantum Mechanical Molecular Mechanical Approaches For The Investigation Of Chemical Systems Recent Developments And Advanced Applications

Author : Thomas S. Hofer
ISBN : 9782889456260
Genre :
File Size : 86. 69 MB
Format : PDF, Mobi
Download : 855
Read : 1311

Get This Book


The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.

Comprehensive Biomaterials Ii

Author : Paul Ducheyne
ISBN : 9780081006924
Genre : Technology & Engineering
File Size : 43. 85 MB
Format : PDF, Docs
Download : 452
Read : 309

Get This Book


Comprehensive Biomaterials II, Second Edition brings together the myriad facets of biomaterials into one expertly-written series of edited volumes. Articles address the current status of nearly all biomaterials in the field, their strengths and weaknesses, their future prospects, appropriate analytical methods and testing, device applications and performance, emerging candidate materials as competitors and disruptive technologies, research and development, regulatory management, commercial aspects, and applications, including medical applications. Detailed coverage is given to both new and emerging areas and the latest research in more traditional areas of the field. Particular attention is given to those areas in which major recent developments have taken place. This new edition, with 75% new or updated articles, will provide biomedical scientists in industry, government, academia, and research organizations with an accurate perspective on the field in a manner that is both accessible and thorough. Reviews the current status of nearly all biomaterials in the field by analyzing their strengths and weaknesses, performance, and future prospects Covers all significant emerging technologies in areas such as 3D printing of tissues, organs and scaffolds, cell encapsulation; multimodal delivery, cancer/vaccine - biomaterial applications, neural interface understanding, materials used for in situ imaging, and infection prevention and treatment Effectively describes the many modern aspects of biomaterials from basic science, to clinical applications

Applications Of Density Functional Theory To Biological And Bioinorganic Chemistry

Author : Mihai V. Putz
ISBN : 9783642327506
Genre : Science
File Size : 66. 25 MB
Format : PDF, ePub
Download : 262
Read : 824

Get This Book


The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

Peptide Solvation And H Bonds

Author :
ISBN : 9780080463568
Genre : Science
File Size : 33. 40 MB
Format : PDF, Docs
Download : 306
Read : 1087

Get This Book


Volume 72, Peptide Solvation and H-bonds, addresses the role of peptide backbone solvation in the energetics of protein folding. Particular attention is focused on modeling and computation. This volume will be of particular interest to biophysicists and structural biologists. Challenges the longstanding and basic assumptions of structural biology Discusses how to solve the problem of protein structure prediction Addresses the quantitation of the energetics of folding

Innovations In Biomolecular Modeling And Simulations

Author : Tamar Schlick
ISBN : 9781849734622
Genre : Science
File Size : 48. 53 MB
Format : PDF, Docs
Download : 638
Read : 884

Get This Book


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.

Modelling Of Biomolecular Structures And Mechanisms

Author : Alberte Pullman
ISBN : 0792331028
Genre : Science
File Size : 69. 68 MB
Format : PDF, Docs
Download : 381
Read : 885

Get This Book


Gathering together a number of the best experts in the world, the 27th Jerusalem Symposium was devoted to the theme of the modelling of biomolecular structures and mechanisms. As a result of recent growth in both importance and audience, the papers contained in this volume present a thorough evaluation of the status of the present knowledge in this field. The main topics covered by this year's Symposium include nucleic acids and their interactions, proteins and their interactions, membranes and their interactions, enzymatic processes and the pharmacological and medical aspects of these subjects. Readers will benefit from the interdisciplinary approach which provides an extensive coverage of both theoretical and experimental advances.

Free Energy Calculations

Author : Christophe Chipot
ISBN : 9783540384489
Genre : Science
File Size : 41. 47 MB
Format : PDF, Mobi
Download : 489
Read : 306

Get This Book


This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.

Selected Papers From Icnaam 2007 And Iccmse 2007

Author : Theodore E. Simos
ISBN : 0735405743
Genre : Science
File Size : 38. 40 MB
Format : PDF, Kindle
Download : 942
Read : 1218

Get This Book


All papers have been peer-reviewed. The 5th International Conference of Numerical Analysis and Applied Mathematics (ICNAAM 2007), Official Conference of the European Society of Computational Methods in Sciences and Engineering (ESCMSE), and the 5th International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE 2007), Recognized Conference of the European Society of Computational Methods in Sciences and Engineering (ESCMSE) have both taken place at Hotel Marbella in Corfu, Greece between 16th and 20th September 2007 and 25th and 30th September 2007, respectively. We note that for ICCMSE there is a co-sponsorship by American Chemical Society. The aim of ICNAAM is to bring together leading scientists of the international Numerical and Applied Mathematics community and to attract original research papers of very high quality. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a Conference on Computational Science and its applications to Science and Engineering. Based on the universality of mathematical reasoning the ICCMSE favors the interaction of various fields of Knowledge to the benefit of all. Emphasis is given to the multidisciplinary character of the Conference. The principal ambition of the ICCSME is to promote the exchange of novel ideas through the close interaction of research groups from all Sciences and Engineering. In this Volume, we present special contributions of these two Conferences which cover the aim and the scope of each of these events.

Top Download:

Best Books