The Resource Quantum Simulations of Materials and Biological Systems, edited by Jun Zeng, Rui-Qin Zhang, Herbert Treutlein, (electronic resource)

Quantum Simulations of Materials and Biological Systems, edited by Jun Zeng, Rui-Qin Zhang, Herbert Treutlein, (electronic resource)

Label
Quantum Simulations of Materials and Biological Systems
Title
Quantum Simulations of Materials and Biological Systems
Statement of responsibility
edited by Jun Zeng, Rui-Qin Zhang, Herbert Treutlein
Creator
Contributor
Editor
Editor
Subject
Language
  • eng
  • eng
Summary
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.
http://bibfra.me/vocab/relation/corporateauthor
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Dewey number
541.28
http://bibfra.me/vocab/relation/httpidlocgovvocabularyrelatorsedt
  • 5aoKxujYLOo
  • tRptjRR1kRc
  • lENLM5xAt6A
Language note
English
LC call number
QD450-801
Literary form
non fiction
Nature of contents
dictionaries
http://bibfra.me/vocab/lite/organizationName
International Symposium on Computational Sciences
http://library.link/vocab/relatedWorkOrContributorName
  • International Symposium on Computational Sciences
  • Zeng, Jun.
  • Zhang, Rui-Qin.
  • Treutlein, Herbert.
http://library.link/vocab/subjectName
  • Chemistry
  • Biochemistry
  • Materials
  • Theoretical and Computational Chemistry
  • Medicinal Chemistry
  • Theoretical, Mathematical and Computational Physics
  • Materials Science, general
Label
Quantum Simulations of Materials and Biological Systems, edited by Jun Zeng, Rui-Qin Zhang, Herbert Treutlein, (electronic resource)
Instantiates
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Content category
text
Content type code
  • txt
Contents
Towards a greater accuracy in DFT calculations: from GGA to hybrid functionals (Jessica Hermet, Carlo Adamo, and Pietro Cortona) -- Quantum transport simulations based on time dependent density functional theory (Thomas A. Niehaus and GuanHua Chen) -- Modelling Silicon Nanostructure Surface Functionalization for Biological Detections (R.Q. Zhang and Abir De Sarkar) -- QM/MD Simulations of High-Temperature SWCNT Self-Capping (Hironori Hara, Yoshio Kato, Genki Ichinose, and Stephan Irle) -- Graphene Oxide: Theoretical Perspectives (Ning Lu and Zhenyu Li) -- First steps towards quantum refinement of protein X-ray structures (Lars Goerigk, Olle Falköf, Charles A. Collyer, and Jeffrey R. Reimers) -- The inverse protein folding problem: protein design and structure prediction in the genomic era (Marcel Schmidt am Busch, Anne Lopes, David Mignon, Thomas Gaillard, and Thomas Simonson) -- Integration of Ligand-Based and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibitors (Xue-Gang Yang, Duan Chen, Ying Xue) -- Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods (Dingguo Xu, Min Zheng and Shanshan Wu) -- A computational perspective on the photochemistry of photosensory proteins: Phytochromes and Anabaena sensory rhodopsin (Bo Durbeej)
Dimensions
unknown
Edition
1st ed. 2012.
Extent
1 online resource (202 p.)
Form of item
online
Isbn
9786613946720
Media category
computer
Media type code
  • c
Other control number
10.1007/978-94-007-4948-1
Specific material designation
remote
System control number
  • (CKB)2560000000091196
  • (EBL)1030761
  • (OCoLC)803422558
  • (SSID)ssj0000738962
  • (PQKBManifestationID)11478261
  • (PQKBTitleCode)TC0000738962
  • (PQKBWorkID)10671355
  • (PQKB)10126781
  • (DE-He213)978-94-007-4948-1
  • (MiAaPQ)EBC1030761
  • (EXLCZ)992560000000091196
Label
Quantum Simulations of Materials and Biological Systems, edited by Jun Zeng, Rui-Qin Zhang, Herbert Treutlein, (electronic resource)
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Content category
text
Content type code
  • txt
Contents
Towards a greater accuracy in DFT calculations: from GGA to hybrid functionals (Jessica Hermet, Carlo Adamo, and Pietro Cortona) -- Quantum transport simulations based on time dependent density functional theory (Thomas A. Niehaus and GuanHua Chen) -- Modelling Silicon Nanostructure Surface Functionalization for Biological Detections (R.Q. Zhang and Abir De Sarkar) -- QM/MD Simulations of High-Temperature SWCNT Self-Capping (Hironori Hara, Yoshio Kato, Genki Ichinose, and Stephan Irle) -- Graphene Oxide: Theoretical Perspectives (Ning Lu and Zhenyu Li) -- First steps towards quantum refinement of protein X-ray structures (Lars Goerigk, Olle Falköf, Charles A. Collyer, and Jeffrey R. Reimers) -- The inverse protein folding problem: protein design and structure prediction in the genomic era (Marcel Schmidt am Busch, Anne Lopes, David Mignon, Thomas Gaillard, and Thomas Simonson) -- Integration of Ligand-Based and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibitors (Xue-Gang Yang, Duan Chen, Ying Xue) -- Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods (Dingguo Xu, Min Zheng and Shanshan Wu) -- A computational perspective on the photochemistry of photosensory proteins: Phytochromes and Anabaena sensory rhodopsin (Bo Durbeej)
Dimensions
unknown
Edition
1st ed. 2012.
Extent
1 online resource (202 p.)
Form of item
online
Isbn
9786613946720
Media category
computer
Media type code
  • c
Other control number
10.1007/978-94-007-4948-1
Specific material designation
remote
System control number
  • (CKB)2560000000091196
  • (EBL)1030761
  • (OCoLC)803422558
  • (SSID)ssj0000738962
  • (PQKBManifestationID)11478261
  • (PQKBTitleCode)TC0000738962
  • (PQKBWorkID)10671355
  • (PQKB)10126781
  • (DE-He213)978-94-007-4948-1
  • (MiAaPQ)EBC1030761
  • (EXLCZ)992560000000091196

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