• Representation of Chemical Structures
• 37 min
  1. Basics in cheminformatics: representation of chemical structures 1

  • Dr. Thomas Engel
• 28 min
  2. Basics in cheminformatics: representation of chemical structures 2

  • Dr. Thomas Engel
• 35 min
  3. Chemical file formats and line notations

  • Prof. Achim Zielesny
• Visualization of Chemical Structure
• 17 min
  4. Common types of visualization of chemical structure

  • Prof. Robert M. Hanson
• Basic Algorithms in Cheminformatics
• 40 min
  5. Ring searching and aromaticity detection

  • Prof. Dr. Christoph Steinbeck
• 44 min
  6. Substructure searching, similarity calculations and fingerprints

  • Mr. Mark Rijnbeek
• 36 min
  7. Canonization, Morgan algorithm, equivalence classes

  • Dr. Markus Meringer
• Structure Databases
• 46 min
  8. Storing, searching and dissemination of chemical information

  • Prof. Achim Zielesny
• 42 min
  9. Databases, indices and structure-related queries

  • Dr. Wolf-Dietrich Ihlenfeldt
• Quantitative Structure-Activity/Property Relationships
• 40 min
  10. Overview of descriptors

  • Dr. Jörg Kurt Wegner
• Machine Learning in Cheminformatics
• 44 min
  11. Introduction to machine learning and its application in chemistry

  • Dr. Nikolas Fechner
• Cheminformatics in Drug Discovery
• 38 min
  12. Virtual screening

  • Dr. John H. Van Drie
• 47 min
  13. Pharmacophore methods in drug discovery

  • Dr. John H. Van Drie
• 65 min
  14. Pragmatic virtual fragment-based ligand design

  • Dr. Marcus Gastreich
• 44 min
  15. Chemogenomics

  • Dr. John P. Overington
• Molecular Modelling
• 62 min
  16. Molecular modelling: empirical methods

  • Prof. Tim Clark
• 59 min
  17. Molecular modelling: electronic structure methods

  • Prof. Tim Clark
• Computer-Assisted Structure Elucidation
• 53 min
  18. Methods for NMR-spectrum prediction

  • Dr. Wolfgang Robien
• 44 min
  19. Cyber-based structure elucidation

  • Prof. Morton E. Munk
• The Chemical Semantic Web
• 41 min
  20. Semantic chemistry: an overview

  • Dr. Nico Adams
• Open Notebook Science and the Open Access Movement in Chemistry
• 34 min
  21. Open research: motivation, theory, and practice

  • Dr. Cameron Neylon
• Archived Lectures *These may not cover the latest advances in the field
• 48 min
  22. Representation of chemical structures

  • Dr. Thomas Engel

Printable Handouts

PDF

Navigable Slide Index

1. Introduction
2. Electronic structure theory
3. The Schroedinger equation
4. The Hamilton operator (1)
5. The Hamilton operator (2)
6. Molecular-Orbital theory
7. The Born-Oppenheimer approximation
8. The electronic wavefunction
9. Linear combination of atomic orbitals
10. The LCAO approximation
11. LCAO - the hydrogen molecule
12. The Hueckel theory
13. The Hueckel theory - ethylene
14. The Hueckel matrix
15. The Hueckel matrix - diagonalisation
16. Butadiene MOs
17. Self-Consistent Field
18. Electron spin
19. Antisymmetry
20. The mean field (SCF) approximation (1)
21. The mean field (SCF) approximation (2)
22. Orbitals
23. One-electron wavefunctions
24. The Hartree-product
25. Slater-determinants (1)
26. Slater-determinants (2)
27. Slater-determinant for many electrons
28. The Hartree-Fock approximation (1)
29. The Hartree-Fock approximation (2)
30. Flow chart for an SCF-calculation
31. Molecular orbital methods
32. The NDDO-approximation and MNDO
33. Semiempirical MO-methods
34. NDDO-methods
35. MNDO-like techniques
36. Newer methods (1)
37. Newer methods (2)
38. Ab initio MO-methods
39. Basis sets
40. Minimal basis sets
41. Split valence basis sets (1)
42. Split valence basis sets (2)
43. Polarisation basis sets (1)
44. Polarisation basis sets (2)
45. Higher polarization and diffuse functions
46. Hartree-Fock limit
47. Ab initio levels of calculation
48. Correlation calculations
49. Perturbation theory
50. Correlation
51. Quantum mechanical methods
52. Density-Functional Theory (1)
53. The reference energy
54. Density Functional Theory (2)
55. Density Functional Theory (3)
56. Density Functional Theory (4)
57. Acknowledgments

Topics Covered

• Electronic structure theory
• The Schrodinger equation
• Molecular-orbital theory
• Huckel theory
• Self-consistent field theory
• Neglect of diatomic differential overlap (NDDO)
• Ab initio theory
• Basis sets
• Correlation
• Density
• Functional theory

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on May 31, 2011

Financial Disclosures

• Prof. Tim Clark has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.