Day 1 - 13 September 2016

09:30 - 10:00      Registration at the Library Auditorium, FCT-NOVA, Campus de Caparica

10:00 - 10:15      Opening

                              Cecília Roque (UCIBIO, NOVA University, PT)

10:15 - 10:30      Welcome by the Library Director

                              José Moura (UCIBIO, NOVA University, PT)

10:30 - 12:00      Inaugural Lecture 1: Achievements and challenges in Computational Protein Design

                              Ilan Samish (Weizmann Institute of Science, IL)

12:00 - 13:30      Lunch break

13:30 - 15:00      Keynote Lecture 2: Nearer to nature: design and optimization of artificial enzymes

                              Don Hilvert (ETH Zürich, CH)

15:00 - 15:30      Coffee break

15:30 - 17:00      Hands-on Module 1: Deriving theozyme models from QM calc. and mechanistic assumptions

                              Ricardo Branco (UCIBIO, NOVA University, PT)

Day 2 - 14 September 2016

09:30 - 10:15      Keynote Lecture 3: De novo designed peptidic scaffolds for metal ion coordination: from concepts to bioengineering applications

                              Olga Iranzo (iSm2, Aix Marseille Université, FR)

10:15 - 10:30      Coffee break

10:30 - 11:15      Lecture 4: Chasing enzymatic promiscuity by exploring empty space: Catalophore approach

                              Christian Gruber (ACIB, University of Graz, AT)

11:15 - 12:00      Lecture 5: Parametric design of alpha-helical barrels and pore-like assemblies with high thermodynamic stabilities

                               Gustav Oberdorfer (University of Washington, Seattle, USA)

12:00 - 13:30      Lunch break & Group Photo

13:30 - 16:00      Hands-on Module 2.1: Identifying enzymatic activity employing the catalophore approach

                              Christian Gruber (ACIB, University of Graz, AT)

16:00 - 16:30      Coffee break

16:30 - 19:00      Hands-on Module 2.2: Introduction to the Rosetta software suite with a focus on de novo enzyme design

                              Gustav Oberdorfer (Baker's Lab Fellow, University of Washington, Seattle, USA)

19:00 - 20:00      General discussion based on participant's case studies

20:00 - 21:30      Workshop social event (TBA)

Day 3 - 15 September 2016

09:30 - 10:15      Keynote Lecture 6: Integrating data mining and molecular modelling for enzyme design

                              Jürgen Pleiss (ITB, University of Stuttgart, DE)

10:15 - 10:30      Coffee break

10:30 - 12:00      Lecture 7: Application of enzymes in industry - case studies from biocatalysis research at BASF

                              Michael Breuer (BASF SE, Ludwigshafen, DE)

12:00 - 13:30      Lunch break & Group Photo

13:30 - 16:00      Hands-on Module 3: Molecular dynamics for lead candidates refinement and rational design

                              Arménio Barbosa, Henrique Carvalho (UCIBIO, NOVA University, PT)

16:00 - 16:30      Coffee break

16:30 - 19:00      Hands-on Module 4: Integrating sequence, structural and functional data

                              Patrick Buchholz (ITB, University of Stuttgart, DE)

19:00 - 19:30      Closing Remarks & Departure

Closing Keynote Lecture - NEWS! Rescheduled for early in 2017

                              Keynote Lecture 8: TBA

                              Stephen Mayo (Caltech, USA)