Full program with the list of instructors and speakers. Also access the course material (tutorials, exercises, examples, etc).
Day 1 – Thursday, 21/nov. Start at 9:00 AM:
1. Basic functionality of pDynamo – Martin Field (IBS, France)
2. Constructing molecular models for simulation – Troy Wymore (ORNL, USA)
Practical session 1
3. Simulating macromolecules with classical force fields – Guilherme M. Arantes (USP, Brazil)
4. Overview of the graphical interface (GTK) – Fernando Bachega (USP, Brazil)
Practical session 2
Day 2 – Friday, 22/nov. Start at 9:00 AM:
5. Studying reactions with hybrid QC/MM potentials – Martin Field (IBS, France)
6. Simulating enzyme reactions with pDynamo – Troy Wymore (ORNL, USA)
Practical session 3
Poster session 1
7. Advanced topics and other codes:
a) From the physics of trajectories to simulation methods for slow events at multiple scales – Daniel Zuckerman (Pittsburgh, USA)
b) The pDynamo/ORCA interface – Ramon Crehuet (IQAC, Spain) and Marius Retegan (MPI-CEC, Germany)
Practical session 4
Day 3 – Saturday, 23/nov. Start at 10:00 AM:
Open practical session and general discussion
Poster session 2
Start 13:30: Scientific research symposium – Molecular Simulation:
| Ramon Crehuet (IQAC, Spain) | Calculating free energies along collective coordinates with QM/MM methods |
| Luis Rego (UFSC, Brazil) | A computational method to study electron and energy transfer in supramolecular systems |
| Marius Retegan (MPI-CEC, Germany) | QM/MM approaches for spectroscopic properties of biomolecules |
| Gerd Rocha (UFPB, Brazil) | Quantum chemistry methods applied to model biomolecules |
| Daniel Zuckerman (Pittsburgh, USA) | Tunable, mixed-resolution modeling with Library-based Monte Carlo |
