Program

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 pDynamoMartin 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

 
 

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