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Author: Valerie Daggett Publisher: Elsevier ISBN: 0080493785 Category : Medical Languages : en Pages : 477
Book Description
Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations
Author: Valerie Daggett Publisher: Elsevier ISBN: 0080493785 Category : Medical Languages : en Pages : 477
Book Description
Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations
Author: M.D. Max Publisher: Springer Science & Business Media ISBN: 9401143870 Category : Science Languages : en Pages : 665
Book Description
1. THE BEGINNINGS OF HYDRATE RESEARCH Until very recently, our understanding of hydrate in the natural environment and its impact on seafloor stability, its importance as a sequester of methane, and its potential as an important mechanism in the Earth's climate change system, was masked by our lack of appreciation of the vastness of the hydrate resource. Only a few publications on naturally occurring hydrate existed prior to 1975. The first published reference to oceanic gas hydrate (Bryan and Markl, 1966) and the first publication in the scientific literature (Stoll, et a1., 1971) show how recently it has been since the topic of naturally occurring hydrate has been raised. Recently, however, the number of hydrate publications has increased substantially, reflecting increased research into hydrate topics and the initiation of funding to support the researchers. Awareness of the existence of naturally occurring gas hydrate now has spread beyond the few scientific enthusiasts who pursued knowledge about the elusive hydrate because of simple interest and lurking suspicions that hydrate would prove to be an important topic. The first national conference on gas hydrate in the U.S. was held as recently as April, 1991 at the U.S. National Center of the U.s. Geological Survey in Reston Virginia (Max et al., 1991). The meeting was co-hosted by the U.s. Geological Survey, the Naval Research Laboratory, and the U.S.
Author: Valentine Nenajdenko Publisher: Springer ISBN: 3319043463 Category : Science Languages : en Pages : 683
Book Description
This two-volume work combines comprehensive information on the chemistry of the fluorinated heterocycles. The material has been divided such that the first volume is dedicated to 5-membered fluorinated heterocycles and macrocycles, while the second volume combines data connected with the chemistry of fluorine containing 6-membered heterocycles. Both volumes will be of interest to synthetic organic chemists in general, and particularly for those colleagues working in the fields of heterocyclic-compound chemistry, materials chemistry, medicinal chemistry, and fluorine chemistry. All information is presented and classified clearly to be effective source for broad auditory of chemists. It will be interesting for scientists working in the field of inorganic and coordination chemistry. Fluorinated heterocycles are becoming increasingly important in many areas including the pharmaceutical industry, materials science and agriculture. The presence of fluorine can result in substantial functional changes in the biological as well as physicochemical properties of organic compounds. Incorporation of fluorine into drug molecules can greatly affect their physicochemical properties, such as bond strength, lipophilicity, bioavailability, conformation, electrostatic potential, dipole moment, pKa etc. as well as pharmacokinetic properties, such as tissue distribution, rate of metabolism and pharmacological properties, such as pharmacodynamics and toxicology.
Author: Ilya G. Shenderovich Publisher: MDPI ISBN: 3036504303 Category : Science Languages : en Pages : 216
Book Description
Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure.
Author: Publisher: Elsevier ISBN: 0443236445 Category : Science Languages : en Pages : 378
Book Description
Fluorine Metabolism, Transport and Enzymatic Chemistry, Volume 696 in the Methods in Enzymology series, highlights new advances in the field, with this new volume presenting interesting topics on Fluorine Metabolism, Transport, and Enzymatic Chemistry. Chapters in this new release include Determination of fluoride sensitivity and resistance in oral biofilm models, NMR methods to detect fluoride binding and transport by membrane proteins, Biotransformation of fluorinated drugs and xenobiotics by the model fungus Cunninghamella elegans, Measurement of fluoride efflux from lipid vesicles and cells, Defluorination of PFAS by Acidimicrobium sp. A6 and Potential Applications for Remediation, and more.Additional chapters cover Computational approaches to investigate F- binding, selectivity and transport in F- exporters, Defluorination as a key trait to gauge the biodegradability of fluorinated pollutants: challenges and opportunities, Patch-Clamp Electrophysiology of Fluoride Channels in Saccharomyces cerevisiae, and Synthesis of fluorophenylalanine-encoded proteins in HEK cells. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Methods in Enzymology series - Updated release includes the latest information on Fluorine Metabolism, Transport, and Enzymatic Chemistry
Author: Akarsh Verma Publisher: Springer Nature ISBN: 9811930929 Category : Technology & Engineering Languages : en Pages : 395
Book Description
This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.
Author: Sidney Yip Publisher: Springer Science & Business Media ISBN: 1402032862 Category : Science Languages : en Pages : 2903
Book Description
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Author: Hellmut G. Karge Publisher: Springer Science & Business Media ISBN: 3540739661 Category : Science Languages : en Pages : 411
Book Description
"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.
Author: Michael D. Max Publisher: Springer Science & Business Media ISBN: 1402039727 Category : Science Languages : en Pages : 362
Book Description
This book is a companion to “Natural Gas Hydrate in Oceanic and Permafrost Environments” (Max, 2000, 2003), which is the first book on gas hydrate in this series. Although other gases can naturally form clathrate hydrates (referred to after as ‘hydrate’), we are concerned here only with hydrocarbon gases that form hydrates. The most important of these natural gases is methane. Whereas the first book is a general introduction to the subject of natural gas hydrate, this book focuses on the geology and geochemical controls of gas hydrate development and on gas extraction from naturally occurring hydrocarbon hydrates. This is the first broad treatment of gas hydrate as a natural resource within an economic geological framework. This book is written mainly to stand alone for brevity and to minimize duplication. Information in Max (2000; 2003) should also be consulted for completeness. Hydrate is a type of clathrate (Sloan, 1998) that is formed from a cage structure of water molecules in which gas molecules occupying void sites within the cages stabilize the structure through van der Waals or hydrogen bonding.
Author: Valerie Daggett
Author: Valerie Daggett
Author: Peter C. Anderson
Author: M.D. Max
Author: Valentine Nenajdenko
Author: Ilya G. Shenderovich
Author: 
Author: Akarsh Verma
Author: Sidney Yip
Author: Hellmut G. Karge
Author: Michael D. Max