Challenges in the Application of Quantum Mechanics to Biomolecular Problems
Ricardo Mata,
Faculdade de Ciências de Universidade de Lisboa –
Abstract:
The range of application of quantum mechanical methods has been increasing rapidly in the last few years. Today, one is able to study large biomolecular systems at a level of accuracy which a decade ago was only possible for 5-10 atoms. These developments are an outcome of the increasing computer power available to the quantum chemist, but also by new theories/procedures which have helped remove
some of the major bottlenecks in the calculations.
In this talk, a short introduction to the methods of molecular and quantum mechanics will be given, addressing also their coupling in multi-level calculations. The application of these methods in the study of an enzymatically catalized reaction will be discussed, with a focus on the major computational bottlenecks as well as accuracy. Finally, I will review some of the latest developments on the use of heterogeneous acceleration in the field, namely with Nvidia GPUs and ClearSpeed processors.
Date: 2009-Jan-21 Time: 14:00:00 Room: 336
For more information:
Upcoming Events
INESC Brussels HUB Winter Meeting 2023

This edition of the HUB Winter Meeting will be co-organised with Science Business and will take place on the 30 and 31 January, in Lisbon, at Instituto Superior Técnico, Department of Computer Science and Engineering.
Please see below a summary of the agenda, this will be updated on the INESC Brussels HUB website regularly (confirmed speakers and other relevant info). Places for onsite participation are limited so registration is mandatory. Online participants will be sent a ZOOM link for each specific session on the 27th January.
INESC Brussels HUB website: https://hub.inesc.pt/
Monday, 30 January
a) Digital Europe Programme & Chips Act: state of play and possibilities for INESC.
9h to 10h30 GMT
(Exclusive for INESC researchers and administrators).
b) Science Business: how can INESC tap into Science Business network, activities and communications tools.
(Exclusive for INESC researchers and administrators).
c) Networking Lunch (for all onsite participants).
d) Roundtable: From rhetoric to reality – Embedding international strategy in the DNA of research organisations.
(Closed-door, roundtable workshop, Chatham House rules, open to INESC researchers and administrators, external participants by invitation only).
e) Networking Dinner
(By invitation only – INESC researchers participating onsite in the event are elegible to join).
Tuesday, 31 January
f) Workshop: How they did it? Strategic positioning for structural success in Horizon Europe: a discussion of best practices.
(Exclusive for INESC researchers, administrators and international invited speakers).
g) The public consultation on European R&I Programmes: Towards FP10.
(Closed-door, roundtable workshop, Chatham House rules, open to INESC researchers and administrators, external participants by invitation only).
h) Networking Lunch (for all onsite participants).
i) Management Committee meeting (Directors and POB members)
The HUB Winter Meeting aims at bringing together researchers and administrators from the 5 INESC institutes, affiliated higher education institutions in Portugal and abroad, with key European and global players, to:
– Discuss key research and innovation issues at EU level.
– Inform institutional policy and strategy.
– Exchange best-practices about R&I management, career development and policy positioning.
– Promote, discuss and deliver vision, visibility, networking and impactful communication.
– Create, identify and deepen partnerships and collaboration opportunities for collaborative R&I.
INESC-ID ESR Talks – February 2023

If you are a masters/PhD student or a postdoctoral fellow, come and present your work in an informal and friendly environment – and savour some tasty snacks!
Individual talks will be 10-15 minutes plus time for feedback. Enroll on your selected date by emailing pedro.ferreira[at]inesc-id.pt.
Happening on the second Wednesday of every month (4pm-5pm):
- 11 January (Alves Redol, Room 9)
- 15 February (Alves Redol, Room 9)
- 15 March (Alves Redol, Room 9)
- 12 April (Alves Redol, Room 9)
- 10 May (Alves Redol, Room 9)
- 14 June (Alves Redol, Room 9)
- 12 July (Alves Redol, Room 9)
We hope to see you there!