Computational Bioinorganics

Computational Bioinorganics

Author: Jean-Didier Marechal

Publisher: Wiley-Blackwell

ISBN: 1119415136

Category:

Page: 328

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The objective of this book is to present the current state-of-the-art in computational chemistry, biophysics and bioinformatics applied to the field of bioinorganic chemistry. The book covers a wide spectrum of computational approaches in the field, including recent advances in sequence and structural bioinformatics, docking, multi-scale strategies, and large scale molecular dynamics. It is aimed at any scientist interested in an in-depth overview of what computation can do in the field of bioinorganic chemistry. The book is divided into three parts. Part I presents an introduction to computational bioinorganic chemistry. Chapters discuss the difference between those fields in which bioinorganics are now well established (i.e. biomimetic approaches) and those that are now under active development (i.e. artificial metalloenzymes), highlighting the complexities of biometallic systems, and introducing how computation, from genome to structure, can be applied to bioinorganic systems. Part II provides an extensive overview of all the computational methods available in bioinorganic chemistry, with a focus on the particularities to deal with metals under each framework. Recent advances, advantages and limitations of each method are discussed. Part III reviews applications including computational studies of metal-mediated folding, prediction of metal binding sites, computation and spectroscopy, cluster models, full size systems and QM/MM, dynamical events of metalloproteins and metalloenzymes, the interaction of metallodrugs with biomolecules, and computer aided metalloenzyme design.
Computational Bioinorganics
Language: en
Pages: 328
Authors: Jean-Didier Marechal
Categories:
Type: BOOK - Published: 2019-10-25 - Publisher: Wiley-Blackwell

The objective of this book is to present the current state-of-the-art in computational chemistry, biophysics and bioinformatics applied to the field of bioinorganic chemistry. The book covers a wide spectrum of computational approaches in the field, including recent advances in sequence and structural bioinformatics, docking, multi-scale strategies, and large scale
Computational Inorganic and Bioinorganic Chemistry
Language: en
Pages: 616
Authors: Edward I. Solomon, Robert A. Scott, R. Bruce King
Categories: Science
Type: BOOK - Published: 2013-02-19 - Publisher: John Wiley & Sons

Over the past several decades there have been major advances in ourability to computationally evaluate the electronic structure ofinorganic molecules, particularly transition metal systems. Thisadvancement is due to the Moore’s Law increase in computingpower as well as the impact of density functional theory (DFT) andits implementation in commercial and freeware
Principles and Applications of Density Functional Theory in Inorganic Chemistry II
Language: en
Pages: 243
Authors: Nikolas Kaltsoyannis, John E. McGrady
Categories: Science
Type: BOOK - Published: 2004 - Publisher: Springer Science & Business Media

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of
Computational Chemistry Methods in Structural Biology
Language: en
Pages: 351
Authors: Christo Christov
Categories: Science
Type: BOOK - Published: 2011 - Publisher: Academic Press

Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about
Bioinorganic Chemistry
Language: en
Pages: 352
Authors: Rosette M. Roat-Malone
Categories: Science
Type: BOOK - Published: 2020-01-31 - Publisher: John Wiley & Sons

Introduces students to the basics of bioinorganic chemistry This book provides the fundamentals for inorganic chemistry and biochemistry relevant to understanding bioinorganic topics. It provides essential background material, followed by detailed information on selected topics, to give readers the background, tools, and skills they need to research and study bioinorganic