Ebook: Quantum Simulations of Materials and Biological Systems
Author: Jessica Hermet Carlo Adamo Pietro Cortona (auth.) Jun Zeng Rui-Qin Zhang Herbert R. Treutlein (eds.)
- Tags: Theoretical and Computational Chemistry, Medicinal Chemistry, Theoretical Mathematical and Computational Physics, Materials Science general
- Year: 2012
- Publisher: Springer Netherlands
- Edition: 1
- Language: English
- pdf
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.
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.
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.
Content:
Front Matter....Pages I-X
Front Matter....Pages 1-1
Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals....Pages 3-15
Quantum Transport Simulations Based on Time Dependent Density Functional Theory....Pages 17-32
Modeling Silicon Nanostructure Surface Functionalization for Biological Detections....Pages 33-51
QM/MD Simulations of High-Temperature SWCNT Self-capping....Pages 53-68
Graphene Oxide: Theoretical Perspectives....Pages 69-84
Front Matter....Pages 85-85
First Steps Towards Quantum Refinement of Protein X-Ray Structures....Pages 87-120
The Inverse Protein Folding Problem: Protein Design and Structure Prediction in the Genomic Era....Pages 121-140
Integration of Ligand-Based and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibitors....Pages 141-154
Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods....Pages 155-168
A Computational Perspective on the Photochemistry of Photosensory Proteins: Phytochromes and Anabaena Sensory Rhodopsin....Pages 169-194
Back Matter....Pages 195-197
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.
Content:
Front Matter....Pages I-X
Front Matter....Pages 1-1
Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals....Pages 3-15
Quantum Transport Simulations Based on Time Dependent Density Functional Theory....Pages 17-32
Modeling Silicon Nanostructure Surface Functionalization for Biological Detections....Pages 33-51
QM/MD Simulations of High-Temperature SWCNT Self-capping....Pages 53-68
Graphene Oxide: Theoretical Perspectives....Pages 69-84
Front Matter....Pages 85-85
First Steps Towards Quantum Refinement of Protein X-Ray Structures....Pages 87-120
The Inverse Protein Folding Problem: Protein Design and Structure Prediction in the Genomic Era....Pages 121-140
Integration of Ligand-Based and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibitors....Pages 141-154
Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods....Pages 155-168
A Computational Perspective on the Photochemistry of Photosensory Proteins: Phytochromes and Anabaena Sensory Rhodopsin....Pages 169-194
Back Matter....Pages 195-197
....