| 书目名称 | Quantum Simulations of Materials and Biological Systems |
| 编辑 | Jun Zeng,Rui-Qin Zhang,Herbert R. Treutlein |
| 视频video | |
| 概述 | 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 |
| 图书封面 |  |
| 描述 | .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. . |
| 出版日期 | Book 2012 |
| 关键词 | Drug Design; Drug Discovery; Empirical Force Fields; Molecular Dynamics; Molecular Mechanics; QM/MM Hybri |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-94-007-4948-1 |
| isbn_softcover | 978-94-007-9412-2 |
| isbn_ebook | 978-94-007-4948-1 |
| copyright | Springer Science+Business Media Dordrecht 2012 |
发表于 2025-3-21 19:34:32
