Frontiers in Computational Chemistry: Volume 6 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 Frontiers in Computational Chemistry: Volume 6 PDF full book. Access full book title Frontiers in Computational Chemistry: Volume 6 by Zaheer Ul-Haq. Download full books in PDF and EPUB format.
Author: Zaheer Ul-Haq
Publisher: Bentham Science Publishers
ISBN: 9815036858
Category : Science
Languages : en
Pages : 310
Get Book Here
Book Description
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design: 1. Computer-aided molecular design in computational chemistry 2. The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery 3. Molecular dynamics applied to discover antiviral agents 4. Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria 5. Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research 6. Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance
Author: Zaheer Ul-Haq
Publisher: Bentham Science Publishers
ISBN: 9815036858
Category : Science
Languages : en
Pages : 310
Get Book Here
Book Description
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design: 1. Computer-aided molecular design in computational chemistry 2. The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery 3. Molecular dynamics applied to discover antiviral agents 4. Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria 5. Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research 6. Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance
Author: Zaheer Ul-Haq
Publisher: Bentham Science Publishers
ISBN: 1681081679
Category : Science
Languages : en
Pages : 372
Get Book Here
Book Description
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.
Author: Steve Suib
Publisher: Frontiers Media SA
ISBN: 2889635805
Category :
Languages : en
Pages : 910
Get Book Here
Book Description
The Frontiers in Chemistry Editorial Office team are delighted to present the inaugural “Frontiers in Chemistry: Rising Stars” article collection, showcasing the high-quality work of internationally recognized researchers in the early stages of their independent careers. All Rising Star researchers featured within this collection were individually nominated by the Journal’s Chief Editors in recognition of their potential to influence the future directions in their respective fields. The work presented here highlights the diversity of research performed across the entire breadth of the chemical sciences, and presents advances in theory, experiment and methodology with applications to compelling problems. This Editorial features the corresponding author(s) of each paper published within this important collection, ordered by section alphabetically, highlighting them as the great researchers of the future. The Frontiers in Chemistry Editorial Office team would like to thank each researcher who contributed their work to this collection. We would also like to personally thank our Chief Editors for their exemplary leadership of this article collection; their strong support and passion for this important, community-driven collection has ensured its success and global impact. Laurent Mathey, PhD Journal Development Manager
Author: Zaheer-Ul-Haq
Publisher: Bentham Science Publishers
ISBN: 9811457778
Category : Science
Languages : en
Pages : 273
Get Book Here
Book Description
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fifth volume of this series features these six chapters: - Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases - Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases - Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System - Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target - Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry - Frontier Molecular Orbital Approach to the Cycloaddition Reactions
Author: Zaheer Ul-Haq
Publisher: Elsevier
ISBN: 1608059782
Category : Science
Languages : en
Pages : 446
Get Book Here
Book Description
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more. - Brings together a wide range of research into a single collection to help researchers keep up with new methods - Uniquely focuses on computational chemistry approaches that can accelerate drug design - Makes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics
Author: National Research Council
Publisher: National Academies Press
ISBN: 030917662X
Category : Mathematics
Languages : en
Pages : 143
Get Book Here
Book Description
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0471458813
Category : Science
Languages : en
Pages : 431
Get Book Here
Book Description
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author: Thomas S. Hofer
Publisher: Frontiers Media SA
ISBN: 2889456269
Category :
Languages : en
Pages : 188
Get Book Here
Book Description
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.
Author: Jin-Quan Chen
Publisher: World Scientific
ISBN: 9812795421
Category : Mathematics
Languages : en
Pages : 287
Get Book Here
Book Description
This book is a tribute to the life and work of J Q Chen. The contributions of Chen to nuclear and molecular physics are discussed vis-a-vis present developments in these fields. Among other subjects, the present status of microscopic theories of the interacting boson model in nuclear physics and the theory of symmetry adaptation of molecular vibrations in molecular physics are reviewed. The latter theory is particularly useful for large molecular species such as fullerenes, where icosahedral symmetry plays a fundamental role. Contents: A Conceptual Review of the New Approach to Group Representation Theory (F Wang, Nanjing University, China); The Interacting Boson Model (P Van Isacker, GANIL, France); Structure of Nuclei Near the First Order Spherical-Deformed Phase Transition in the Interacting Boson Model (N V Zamfir, G E, Fernandes & R F Casten, Yale University, USA); Dynamical Symmetry Approach to Collective Motions in Many-Body Systems (C-L Wu, National Center for Theoretical Sciences, Taiwan); Fermion Dynamical Symmetries and High Temperature Superconductors (M Guidry, University of Tennessee, USA); Quantum Mechanics on a Sphere (J N Ginocchio, Los Alamos National Laboratory, USA); The Method of Symmetrized Bosons (F Iachello, Yale University, Connecticut); The Perturbed Dirac-Coulomb Problem via SO(2,1) Algebra. A Dilemma! (K T Hecht, University of Michigan, USA); Continuous Groups and Molecular Electronic Structure (J Paldus & X-Z Li); and other papers. Readership: Researchers in nuclear, molecular and mathematical physics."
Author: Darren W. Johnson
Publisher: Royal Society of Chemistry
ISBN: 1782624171
Category : Science
Languages : en
Pages : 296
Get Book Here
Book Description
The field of aromatic interactions, the fundamental nature of substituent effects and the identification of contacts between anions and aromatic systems have generated stimulating arguments in recent years. New theoretical frameworks have been developed and tested and aromatic interactions have emerged as potential solutions for varied problems in biology and materials science. This book provides a wide ranging survey of the latest findings and advances surrounding aromatic interactions, stretching from the fundamentals to modern applications in synthesis, biology and materials chemistry. It also discusses computational, experimental and analytical approaches to understanding these interactions, including pi-pi, anion-pi, and cation-pi interactions. Aromatic Interactions: Frontiers in Knowledge and Application is a useful text for advanced students and researchers, and appeals to those working within the fields of supramolecular chemistry, computational chemistry and thermodynamics.
