EAN: 9789400749474

QUANTUM SIMULATIONS OF MATERIALS AND BIOLOGICAL...

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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