Author: Michael Feig
Publisher: John Wiley & Sons
ISBN: 3527629262
Category : Science
Languages : en
Pages : 334
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Book Description
A comprehensive view of the current methods for modeling solvent environments with contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio methods for modeling solvent properties.
Author: Michael Feig
Publisher: Wiley-VCH
ISBN: 9783527324217
Category : Science
Languages : en
Pages : 334
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Book Description
A comprehensive view of the current methods for modeling solvent environments with contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio methods for modeling solvent properties.
Author: Hans-Dieter Höltje
Publisher: John Wiley & Sons
ISBN: 3527614761
Category : Science
Languages : en
Pages : 206
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Book Description
Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Author: Thomas K.G. Mohr
Publisher: CRC Press
ISBN: 0429685785
Category : Science
Languages : en
Pages : 550
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Book Description
Filled with updated information, equations, tables, figures, and citations, Environmental Investigation and Remediation: 1,4-Dioxane and Other Solvent Stabilizers, Second Edition provides the full range of information on 1,4-dioxane. It offers passive and active remediation strategies and treatment technologies for 1,4-dioxane in groundwater and provides the technical resources to help readers choose the best methods for their particular situation. This new edition includes all new information on remediation costs and reflects the latest research in the field. It includes new practical case studies to illustrate the concepts presented, including 1,4-dioxane occurrence in Long Island and the Cape Fear watershed in North Carolina. Features: Fully updated throughout to reflect the most recent research on 1,4-dioxane Describes the nature and extent of 1,4-dioxane releases, their regulation, and their remediation in a variety of geologic settings Examines 1,4-dioxane analytical chemistry, its many industrial uses, and 1,4-dioxane occurrence as a byproduct in production of many products Provides ample site data for recent and relevant remediation case studies, and a review of the widely varying regulatory landscape for 1,4-dioxane cleanup levels and drinking water limits Discusses the importance of accounting for contaminant archeology in investigating contaminated sites, and leveraging solvent stabilizers in forensic investigations While written primarily for practicing professionals, such as environmental consultants and attorneys, water utility engineers, and laboratory managers, the book will also appeal to researchers and academics as well. This new edition serves as a highly useful reference on the occurrence, sampling and analysis, and remedial investigation and design for 1,4-dioxane and related contaminants.
Author: Lucia Banci
Publisher: Springer Science & Business Media
ISBN: 9401151717
Category : Science
Languages : en
Pages : 471
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Book Description
A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.
Author: J. Mark Parnis
Publisher: CRC Press
ISBN: 1000094995
Category : Science
Languages : en
Pages : 303
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Book Description
Multimedia Environmental Models: The Fugacity Approach, Third Edition, takes a broad approach of viewing chemical behavior in the total biosphere of connected biotic and abiotic compartments. Chemicals are subject to the laws of "mass balance," a constraint that provides the opportunity to establish quantitative expressions for chemical fate that are central to chemical management and regulatory legislation. This book employs both the conventional concentration-based procedures and those based on application of the more elegant and powerful concept of fugacity to characterize equilibrium, steady-state distribution, and time-dependent transport between environmental phases such as air, water, and soil. Organic chemicals are emphasized because they are more easily generalized when assessing environmental behavior. Features Illustrates professional approaches to calculating the fate of chemicals in the environment Explicitly details all worked examples in an annotated step-by-step fashion Presents real-life freely downloadable models of use to government, industry, and private consulting professionals and students alike Clarifies symbols and notation
Author: Zaheer Ul-Haq
Publisher: Elsevier
ISBN: 1608058646
Category : Science
Languages : en
Pages : 364
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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 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, 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, with particular focus on the integration of computational methods with experimental data
Author:
Publisher: Walter de Gruyter
ISBN: 3110298341
Category : Science
Languages : en
Pages : 452
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Book Description
The dynamic field of flavin and flavoprotein biochemistry has seen rapid advancement in recent years. This comprehensive two volume set provides an overview of all aspects of contemporary research in this important class of enzymes. Topics treated include flavoproteins involved in energy generation, signal transduction and electron transfer (including respiration); oxygen activation by flavoproteins; the biology and biochemistry of complex flavoproteins; flavin and flavoprotein photochemistry/photophysics as well as biotechnological applications of flavoproteins. Recent developments in this field include new structures (including those of large membrane-integral electron transfer complexes containing FMN or FAD), elucidation of the role of flavoproteins in cell signalling pathways (including both phototaxis and the circadian cycle) and important new insights into the reaction mechanisms of flavin-containing enzymes. This volume focusing on complex flavoproteins and physical methods is an essential reference for all researchers in biochemistry, chemistry, photochemistry and photophysics working on flavoenzymes.
Author: Roberta Croce
Publisher: CRC Press
ISBN: 1351242873
Category : Science
Languages : en
Pages : 778
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Book Description
This landmark collective work introduces the physical, chemical, and biological principles underlying photosynthesis: light absorption, excitation energy transfer, and charge separation. It begins with an introduction to properties of various pigments, and the pigment proteins in plant, algae, and bacterial systems. It addresses the underlying physics of light harvesting and key spectroscopic methods, including data analysis. It discusses assembly of the natural system, its energy transfer properties, and regulatory mechanisms. It also addresses light-harvesting in artificial systems and the impact of photosynthesis on our environment. The chapter authors are amongst the field’s world recognized experts. Chapters are divided into five main parts, the first focused on pigments, their properties and biosynthesis, and the second section looking at photosynthetic proteins, including light harvesting in higher plants, algae, cyanobacteria, and green bacteria. The third part turns to energy transfer and electron transport, discussing modeling approaches, quantum aspects, photoinduced electron transfer, and redox potential modulation, followed by a section on experimental spectroscopy in light harvesting research. The concluding final section includes chapters on artificial photosynthesis, with topics such as use of cyanobacteria and algae for sustainable energy production. Robert Croce is Head of the Biophysics Group and full professor in biophysics of photosynthesis/energy at Vrije Universiteit, Amsterdam. Rienk van Grondelle is full professor at Vrije Universiteit, Amsterdam. Herbert van Amerongen is full professor of biophysics in the Department of Agrotechnology and Food Sciences at Wageningen University, where he is also director of the MicroSpectroscopy Research Facility. Ivo van Stokkum is associate professor in the Department of Physics and Astronomy, Faculty of Sciences, at Vrije Universiteit, Amsterdam.
Author: Chhanda Mukhopadhyay
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3111243990
Category : Science
Languages : en
Pages : 302
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Book Description
Over the years, applications of various non-conventional solvents diversified in various fields such as organic synthesis, natural products, drug design, pharmaceuticals, dyes and agrochemical industries. This book consists of nine chapters, which present recent advances and applications of various non-conventional solvents in organic transformations, drug design and bioremediation. Environmental impacts of non-conventional solvents and comparison between traditional solvents and non-conventional solvents are also discussed in this book.
