Overview
- Provides a combined overview of the recent advances in Quantum Simulations of Material and Biological Systems.
- Reviews the methodological development and application of quantum simulations in material and biological sciences
- Appeals to both researchers and pharmaceutical companies studying drugs design and development
- Includes supplementary material: sn.pub/extras
- Includes supplementary material: sn.pub/extras
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Table of contents (10 chapters)
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Front Matter
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Material Sciences
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Front Matter
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Biological Systems
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Front Matter
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Back Matter
Keywords
About this book
Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems.
The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided.
Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.Â
Editors and Affiliations
Bibliographic Information
Book Title: Quantum Simulations of Materials and Biological Systems
Editors: Jun Zeng, Rui-Qin Zhang, Herbert R. Treutlein
DOI: https://doi.org/10.1007/978-94-007-4948-1
Publisher: Springer Dordrecht
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer Science+Business Media Dordrecht 2012
Hardcover ISBN: 978-94-007-4947-4Published: 26 July 2012
Softcover ISBN: 978-94-007-9412-2Published: 09 August 2014
eBook ISBN: 978-94-007-4948-1Published: 26 July 2012
Edition Number: 1
Number of Pages: X, 198
Topics: Theoretical and Computational Chemistry, Medicinal Chemistry, Theoretical, Mathematical and Computational Physics, Materials Science, general