Barcelona Workshop 2012

A pDynamo workshop is to be held in Barcelona from the 12th to the 14th September 2012 at CESCA. It will consist of a number of presentations by invited speakers and members of the pDynamo community, together with a number of practical sessions using pDynamo. Students and those new to pDynamo are especially welcome. Partial support for the workshop is being provided by the XRQTC.

Please contact one of the organizers if you wish to attend or you require further information - either Ramon Crehuet, Martin Field or Troy Wymore.


Day 1: Using pDynamo for Simulation of Molecular Systems

09:00-09:30 Ramon Crehuet: Opening remarks

09:30-10:30 Martin Field: Introduction to pDynamo

10:30-10:45 Coffee Break

10:45-12:30 Martin Field: Hybrid potentials

12:30-13:30 Lunch Break

13:30-14:30 Troy Wymore: Using pDynamo to investigate enzyme dynamics and reactions

14:30-14:45 Coffee Break

14:45-17:00 Guilherme Arantes: QC/MM simulations of metalloproteins

Day 2: Modeling Reactions with Hybrid Potentials I

09:00-10:00 Guido Raos: Modeling of crystal structures

10:00-10:30 Coffee Break

10:30-12:00 Shahar Keinan: pDYNAMO workflow: QM/MM on multiple targets, multiple ligands on the Azure cluster

12:00-12:30 Troy Wymore: The GTK pDynamo GUI

12:30-13:30 Lunch Break

13:30-14:30 Sergio Marti: Applications and insights on enzymatic processes derived from studies with Dynamo. A practical guide. Part I

14:30-14:45 Coffee Break

14:45-15:45 Vicent Moliner: Applications and insights on enzymatic processes derived from studies with Dynamo. A practical guide. Part II

15:45-17:00: Round Table Discussion: Future directions and developments.

Day 3: Modeling Reactions with Hybrid Potentials II

09:00-10:00 Alexey Aleksandrov: Reaction path methods

10:00-10:30 Coffee Break

10:30-12:30 Ramon Crehuet: QC/MM simulations with ab initio approaches

12:30-13:30 Lunch Break

13:30-14:30 Carme Rovira: Using CPMD QM/MM metadynamics to study enzyme mechanisms

14:30-15:00 Coffee Break

15:00-16:30 Discussion and Conclusions


No accommodation has been arranged specifically for the workshop but there are several reasonable hotels and residences within walking distance to CESCA. Note also that CESCA is only located about 20 minutes or so from the center of Barcelona by metro.