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
).