Theoretical and Computational Chemistry
Applications in Industry, Pharma, and Materials Science
1st Edition
Published on 25. May 2021
XII, 258 pages
978-3-11-067821-5 (ISBN)
Description
This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.
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Iwona Gulaczyk | Bartosz Tylkowski
Theoretical and Computational Chemistry
Applications in Industry, Pharma, and Materials Science
Book
05/2021
1st Edition
De Gruyter
€210.00
Shipment within 7-9 days
Iwona Gulaczyk | Bartosz Tylkowski
Theoretical and Computational Chemistry
Applications in Industry, Pharma, and Materials Science
E-Book
05/2021
1st Edition
De Gruyter
€210.00
Available for download
Persons
Iwona Gulaczyk
, Adam Mickiewicz University, Poznan, Poland;
Bartosz Tylkowski,
Eurecat, UTQ, Tarragona, Spain
Content
- Intro
- Preface
- Contents
- List of contributing authors
- 1 Computational methods for calculation of protein-ligand binding affinities in structure-based drug design
- 2 Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry
- 3 Floppy molecules-their internal dynamics, spectroscopy and applications
- 4 Computational studies on statins photoactivity
- 5 Artificial intelligence in the modeling of chemical reactions kinetics
- 6 Modelling of enzyme kinetics: cellulose enzymatic hydrolysis case
- 7 Computational approach to the study of morphological properties of polymer/fullerene blends in photovoltaics
- 8 Modeling and assessment of the transfer effectiveness in integrated bioreactor with membrane separation
- Index
