3 edition of Chemical Applications of Molecular Modeling found in the catalog.
Chemical Applications of Molecular Modeling
by Royal Society of Chemistry
|The Physical Object|
|Number of Pages||350|
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. Molecular Modeling: Basic Principles and Applications - Ebook written by Hans-Dieter Höltje, Gerd Folkers, Raimund Mannhold, Hugo Kubinyi, Hendrik Timmerman. Read this book using Google Play Books app on your PC, android, iOS devices. Download for offline reading, highlight, bookmark or take notes while you read Molecular Modeling: Basic Principles and Applications.
Molecular Modeling A model is a semblance or a representation of reality. Early chemical models were often mechanical, allowing scientists to visualize structural features of molecules and to deduce the stereochemical outcomes of reactions. Mo-cubed: Mobile Molecular Modeling Mo-cubed is perhaps the most comprehensive mobile solution for chemical information to date! It can be used by teachers and students as an educational tool to chemistry courses at all levels as well by scientists to search for chemical information available at public databases or to compute physical/chemical properties of interests using quantum chemistry .
Some of these applications include the molecular dynamics of interfaces, dissolution mechanisms and dealloying, interrogating surface chemistry, properties of passive films, localized corrosion, the metal/metal‐oxide interface, hydrogen embrittlement, stress corrosion cracking, the modeling of corrosion inhibitors, and computational materials. 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.
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In this book, Andrew Leach has done a great job in describing almost every important concept, sundry as well as significant, from the field of computational chemistry and molecular modeling.
From basic but very useful topics like atom types, Z matrices, and force field parametrization, to advanced ones like Ewald Sums and Low Mode Monte Carlo Cited by: Chemical Applications of Molecular Modelling provides a background to the methods used and describes how they have developed.
It also shows how molecular modelling has been used to address chemical questions commonly asked by the experimental chemist, and includes many examples and case studies.
It will be suitable as an undergraduate Cited by: This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry.
The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular 4/5(3).
Chemical Applications of Molecular Modeling Hardcover – Chemical Applications of Molecular Modeling book 1, by J.M. Goodman (Author) See all formats and editions Hide other formats and editions.
Price New from Used from Hardcover "Please retry" $ $ — Hardcover $ 1 New from $Author: J.M. Goodman. The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering.
Chemical Applications of Molecular Modelling provides a background to the methods used and describes how they have developed. It also shows how molecular modelling has been used to address chemical questions commonly asked by the experimental chemist, and.
Molecular modeling may be the only method that can reveal the nature of materials directly at the molecular level. It could be much more effective if the traditional experimental study is combined with molecular modeling.
It reviews some applications of molecular modeling in polybenzoxazine and concerns the chemical reactions of benzoxazine. The authors are experienced university teachers who regularly hold courses on molecular modeling, making this a tried-and-tested text for teachers.
It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and software currently s: 1. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor.
Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies. Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.
Molecular Modeling Applications The starting point for many computer assisted molecular modeling studies is generally a two-dimensional drawing of a required molecule. These diagrams can range from note-book sketches to electronically stored connection tables in which one defines the types of atoms in the molecule, their hybridization and how.
The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand not only what molecular modeling programs do, but also the gist of research papers that describe molecular modeling results.
Molecular Modelling. Principles and Applications, A. Leach, Longman, ISBN ; Introduction to Computational Chemistry, by Frank Jensen, Wiley, (ISBN ).
Introduction to Theoretical Organic Chemistry and Molecular Modelling by William B. This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry.
The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). Molecular Modeling in the Curriculum “Doing chemistry” with molecular modeling is a multi-step progress not so different from doing experimental chemistry.
Define Problem Build Models Do Calculations Analyze Results Given a “full” curriculum, the question that needs to be answered is how much of this process to turn over to students.
Results 1 - 50 of for Computational & Molecular Modeling Books 1. Molecular Modeling Annual Journal Of Molecular Modeling by Clark, T.
ISBN: List Price: $ The Journal of Organic Chemistry. Synthesis and Characterization of BHT-Derived tert-Butyl Dendrons.
Macromolecules. Non-Isocyanate Polyurethane Thermoplastic Elastomer: Amide-Based Chain Extender Yields Enhanced Nanophase Separation and Properties in Polyhydroxyurethane. Journal of the American Chemical Society.
Spartan'18 Parallel Suite provides modern computational models behind a state-of-the-art interface for application of molecular modeling in chemistry research.
Spartan Student Edition provides affordable molecular modeling software that takes advantage of modern computational methods to explore fundamental concepts in general, organic, physical. The success of molecular modeling and computational chemistry efforts are, by definition, dependent on quality software applications.
Open source software development provides many advantages to users of modeling applications, not the least of which is that the software is free and completely extendable. Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems.
It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation.
Hans-Dieter Höltje is director of the Institute of Pharmaceutical Chemistry at the Heinrich-Heine-Universität Düsseldorf, where he also holds the chair of Medicinal Chemistry. His main interest is the molecular mechanism of drug action. He is especially interested in modeling G-Protein-Coupled receptors, cytochromes, enzymes of therapeutic importance and phospholipid membranes.A broad and practical introduction to the major techniques employed in molecular modelling and computational chemistry.
Split into two parts, the first covers the two major methods used to describe the interactions within a system - quantum mechanics and molecular mechanics. The second deals with the techniques that use such energy models, including minimisation, molecular dynamics, Monte.It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and software currently available.
Buy Both and Save 25%! This item: Molecular Modeling: Basic Principles and Applications, 3rd Edition.