Quantum Simulations of Materials and Biological Systems

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).