Narrow your search

Library

KU Leuven (14)

Thomas More Mechelen (14)

VIVES (14)

Thomas More Kempen (13)

VUB (13)

Odisee (12)

UCLL (11)

ULB (10)

AP (9)

KDG (9)

More...

Resource type

book (14)

digital (14)


Language

English (14)


Year
From To Submit

2024 (3)

2023 (4)

2022 (1)

2016 (1)

2004 (1)

More...
Listing 1 - 10 of 14 << page
of 2
>>
Sort by
Guidebook on molecular modeling in drug design
Author:
ISBN: 9780121782450 012178245X 9780080532332 0080532330 1306133106 Year: 1996 Publisher: San Diego, California : Academic Press,

Loading...
Export citation

Choose an application

Bookmark

Abstract

Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want

Keywords

Drugs --- Molecules --- Design. --- Models.

Optical, electric, and magnetic properties of molecules : a review of the work of A.D. Buckingham
Authors: --- ---
ISBN: 0444825967 9780444825964 9780080538068 0080538061 1281059951 9781281059956 9786611059958 6611059954 Year: 1997 Publisher: Amsterdam ; New York : Elsevier,

Loading...
Export citation

Choose an application

Bookmark

Abstract

This book celebrates the career and scientific accomplishments of Professor David Buckingham, who is due to retire from his Chair at Cambridge University in 1997. The adopted format comprises reprints of a number of David Buckingham's key scientific papers, each one or two of these preceded by a review of the corresponding area of David's wide-ranging research interest. Each reviewer is recognised as an expert in that field of interest and has some close association with David Buckingham, as a scientific colleague and/or a former research student. The book should serve as a distinctive refe

Computer aided molecular design : theory and practice
Authors: --- ---
ISBN: 9780444512833 0444512837 9780080529431 0080529437 1281057339 9786611057336 Year: 2003 Publisher: Amsterdam, Netherlands : Elsevier,

Loading...
Export citation

Choose an application

Bookmark

Abstract

CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique.This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and larg

Atomic, molecular, and optical physics : atoms and molecules
Authors: ---
ISBN: 9780124759763 0124759769 9780080860183 0080860184 1281768618 9786611768614 Year: 1996 Publisher: San Diego : Academic Press,

Loading...
Export citation

Choose an application

Bookmark

Abstract

Combined with the other two volumes, this text is a comprehensive treatment of the key experimental methods of atomic, molecular, and optical physics, as well as an excellent experimental handbook for the field. Thewide availability of tunable lasers in the past several years has revolutionized the field and lead to the introduction of many new experimental methods that are covered in these volumes. Traditional methods are also included to ensure that the volumes will be a complete reference source for the field.

The spectra and dynamics of diatomic molecules
Authors: ---
ISBN: 9780124414556 0124414559 9780080517506 0080517501 0124414567 9780124414563 1281119172 9786611119171 Year: 2004 Publisher: Amsterdam ; Boston : Elsevier Academic Press,

Loading...
Export citation

Choose an application

Bookmark

Abstract

This book is written for graduate students just beginning research, for theorists curious about what experimentalists actually can and do measure, and for experimentalists bewildered by theory. It is a guide for potential users of spectroscopic data, and uses language and concepts that bridge the frequency-and time-domain spectroscopic communities. Key topics, concepts, and techniques include: the assignment of simple spectra, basic experimental techniques, definition of Born-Oppenheimer and angular momentum basis sets and the associated spectroscopic energy level patterns (Hund's


Multi
Quantum Mechanics for Material Science
Authors: ---
ISBN: 9783031601712 9783031601705 9783031601729 9783031601736 Year: 2024 Publisher: Cham Springer Nature Switzerland :Imprint: Springer

Loading...
Export citation

Choose an application

Bookmark

Abstract

This book is based on the course "Elements of Theoretical Physics," which the author has been teaching at the University of Rome Tor Vergata since 2017. It serves as an introduction to quantum mechanics, providing students with essential concepts and tools for future lessons, while still maintaining a comprehensive approach without relying heavily on the level of abstraction and mathematical rigor typically found in Physics programs. Understanding this book only requires knowledge of the mathematical concepts taught in the first two years of basic courses. The bachelor's degree program in Materials Science aims to train students with an interdisciplinary background in physics, chemistry, and engineering. While the study of quantum mechanics is essential, the same level of depth, abstraction, and mathematical rigor as in a Physics degree program is not a requirement. Unfortunately, most textbooks on Quantum Mechanics are geared toward Physics students, making it difficult to find suitable resources for Materials Science students. To make learning easier, the author has chosen not to refer students to various textbooks for different topics. Instead, he has created handouts that have evolved into a condensed textbook on quantum mechanics specifically tailored to the needs of the Materials Science program.


Multi
Single Molecule Toroics
Authors: ---
ISBN: 9783031117091 9783031117084 9783031117107 9783031117114 Year: 2022 Publisher: Cham Springer International Publishing :Imprint: Springer

Loading...
Export citation

Choose an application

Bookmark

Abstract

This book consists of chapters written by international experts on various aspects of single molecule toroics (SMTs).The chapters cover a broad range of relevant topics and highlight the latest advances performed in the field. An up-to-date overview of the emerging SMT architectures is presented while particular attention is given to not only the magnetism and relaxation effects involved but also to the respective applications in advanced electronics and memory devices. The role that lanthanides play -especially that of dysprosium- is discussed, while a thorough analysis using theoretical/ab initio calculations is provided. Since SMTs have grown out of single molecule magnetism (SMM), it is an expanding and topical subject and the present book will engender excitement and interest amongst chemists, physicists, theoreticians and materials scientists. The volume will be of great interest to researchers and graduates working on this topic and particularly those involved in lanthanide chemistry, magnetism and theory. .


Multi
Molecular Properties via Induced Current Densities
Authors: ---
ISBN: 9783031601590 9783031601583 9783031601606 9783031601613 Year: 2024 Publisher: Cham Springer Nature Switzerland :Imprint: Springer

Loading...
Export citation

Choose an application

Bookmark

Abstract

This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis. The book begins with a general perspective on topics such as classical Hamiltonian, quantum mechanical Hamiltonian, and topological analysis of the electron charge density, followed by an in-depth overview of time-dependent and -independent perturbations, and applications. In this book, the author presents a completely new approach that allows the interpretation of electric and magnetic properties through origin-independent density functions. Readers will also find examples of how the new origin-independent density functions are useful for rationalizing the chemical behavior of molecules interacting with impinging radiation. The concepts contained within the book are the basis for a deeper understanding of Nuclear magnetic resonance (NMR) and Electron paramagnetic resonance (EPR) spectroscopies, as well as the mechanisms that give rise to electric polarization and optical activity in chiral systems. A basic knowledge of quantum mechanics and ab initio electronic structure calculation methods such as Hartree-Fock and Density Functional Theory is required. Given its breadth, the book provides an important contribution to the field of Quantum Chemical Topology and appeals to students and researchers interested in learning more about the relationship between electrical and magnetic properties, density functions derivable from them and experimental observables.


Multi
Current Trends in Computational Modeling for Drug Discovery
Authors: ---
ISBN: 9783031338717 9783031338700 9783031338724 9783031338731 3031338715 Year: 2023 Publisher: Cham : Springer International Publishing : Imprint: Springer,

Loading...
Export citation

Choose an application

Bookmark

Abstract

This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug design (CADD) covering diverse therapeutic classes. Multiple components of Structure-Based Drug Discovery (SBDD) along with its workflow and associated challenges are presented while potential leads for Alzheimer’s disease (AD), antiviral agents, anti-human immunodeficiency virus (HIV) drugs, and leads for Severe Fever with Thrombocytopenia Syndrome Virus (SFTSV) disease are discussed in detail. Computational toxicological aspects in drug design and discovery, screening adverse effects, and existing or future in silico tools are highlighted, while a novel in silico tool, RASAR, which can be a major technique for small to big datasets when not much experimental data are present, is presented. The book also introduces the reader to the major drug databases covering drug molecules, chemicals, therapeutic targets, metabolomics, and peptides, which are great resources for drug discovery employing drug repurposing, high throughput, and virtual screening. This volume is a great tool for graduates, researchers, academics, and industrial scientists working in the fields of cheminformatics, bioinformatics, computational biology, and chemistry.


Multi
Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022)
Authors: --- --- ---
ISBN: 9783031520785 9783031520778 9783031520792 9783031520808 Year: 2024 Publisher: Cham : Springer Nature Switzerland : Imprint: Springer,

Loading...
Export citation

Choose an application

Bookmark

Abstract

This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toruń, Poland, in June 2022. The book reviews significant advances in concepts, methods, and applications of quantum systems in a broad variety of areas in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid state structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics, and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state of the art and novel trends in quantum chemistry, physics, and biology, and their applications. .

Listing 1 - 10 of 14 << page
of 2
>>
Sort by