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Quantum Simulations of Materials and Biological Systems
Paperback
Technology & EngineeringChemistry
ISBN13: 9789400794122
Publisher: Springer Nature
Published: Aug 9 2014
Pages: 198
Weight: 0.66
Height: 0.44 Width: 6.14 Depth: 9.21
Language: English
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).
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