2012

Quantum Simulations of Materials and Biological Systems

Editors:

ISBN: 978-94-007-4947-4 (Print) 978-94-007-4948-1 (Online)

Table of contents (10 chapters)

  1. Front Matter

    Pages I-X

  2. Material Sciences

    1. Front Matter

      Pages 1-1

    2. No Access

      Book Chapter

      Pages 3-15

      Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals

    3. No Access

      Book Chapter

      Pages 17-32

      Quantum Transport Simulations Based on Time Dependent Density Functional Theory

    4. No Access

      Book Chapter

      Pages 33-51

      Modeling Silicon Nanostructure Surface Functionalization for Biological Detections

    5. No Access

      Book Chapter

      Pages 53-68

      QM/MD Simulations of High-Temperature SWCNT Self-capping

    6. No Access

      Book Chapter

      Pages 69-84

      Graphene Oxide: Theoretical Perspectives

  3. Biological Systems

    1. Front Matter

      Pages 85-85

    2. No Access

      Book Chapter

      Pages 87-120

      First Steps Towards Quantum Refinement of Protein X-Ray Structures

    3. No Access

      Book Chapter

      Pages 121-140

      The Inverse Protein Folding Problem: Protein Design and Structure Prediction in the Genomic Era

    4. No Access

      Book Chapter

      Pages 141-154

      Integration of Ligand-Based and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibitors

    5. No Access

      Book Chapter

      Pages 155-168

      Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods

    6. No Access

      Book Chapter

      Pages 169-194

      A Computational Perspective on the Photochemistry of Photosensory Proteins: Phytochromes and Anabaena Sensory Rhodopsin

  4. Back Matter

    Pages 195-197