Courses

NBCR & TCBG Joint Training Program - “Simulation-Based Drug Discovery”

National Biomedical Computation Resource (NBCR) and the Theoretical and Computational Biophysics Group (TCBG) are pleased to offer a joint workshop on the theme of molecular simulation and small molecule drug discovery. This week-long intensive program will introduces students to principles, methods, and NBCR / TCBG tools for simulating receptors (globular and membrane bound), small molecule docking, rigorous free energy calculations, and drug discovery strategies and workflows.

  1. biophysical modeling
  2. Covalent Docking
  3. Docking Small Molecules
  4. drug discovery strategies
  5. Free Energy Methods
  6. Molecular Biphysics
  7. molecular simulation
  8. NAMD
  9. National Biomedical Computation Resource
  10. neural network scoring methods
  11. NNScore
  12. Protein-Ligand Interactions
  13. Summer Training Program
  14. TCBG
  15. VMD

National Biomedical Computation Resource (NBCR) and the Theoretical and Computational Biophysics Group (TCBG) are pleased to offer a joint workshop on the theme of molecular simulation and small molecule drug discovery. This week-long intensive program will introduces students to principles, methods, and NBCR / TCBG tools for simulating receptors (globular and membrane bound), small molecule docking, rigorous free energy calculations, and drug discovery strategies. The workshop also includes a special session presented by Schrödinger.


Workshop Topics

Docking Small Molecules (AutoDock Vina)
Instructors: David Goodsell and Stefano Forli (NBCR)

Identifying flexible pockets and neural network scoring methods (POVME and NNScore)
Instructors: Jacob Durrant, Lane Votapka (NBCR)

Developing target focused libraries, hotspot mapping, screening strategies
Instructor: Vicki Feher and Robert Swift (NBCR)

Identifying Druggable Pockets for Protein Ensembles (FTMap and FTProd)
Instructor: Lane Votapka, Jacob Durrant (NBCR)

VMD, NAMD, Simulating Membrane Proteins, Free Energy Methods, MDFF
Instructors: Chris Chipot, Emad Tajkhorshid, Abhishek Singha Roy (TCBG)

Gaussian Accelerated Molecular Dynamics Simulations
Instructors: Yinglong Miao (NBCR)

Covalent Docking with Schrödinger Tools
Instructors: Dora Warshaviak (Schrödinger)