ENGLISH

Quantum Simulations of Materials and Biological Systems

By Jun Zeng , Jessica Hermet , Carlo Adamo , Pietro Cortona (auth.) , Rui-Qin Zhang , Herbert R. Treutlein (eds.)

Book information

Publisher
Springer Netherlands
Year
2012
ISBN
978-94-007-4947-4, 978-94-007-4948-1
DOI
10.1007/978-94-007-4948-1
Language
english
Format
PDF
Filesize
9 MB (9693071 bytes)
Edition
1
Pages
198\202
Orientation
yes
Scanned
yes
Time added
2013-08-01 04:00:00
generalMathematical and Computational Physics;Materials STheoretical and Computational Chemistry;Medicinal

Description

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.

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