The empirical valence bond (EVB) approach is a semi-empirical valence bond/molecular mechanics (VB/MM) approach, that uses classical force fields to model (bio)chemical reactivity within a quantum chemical framework. The advantage of this approach is that it is tremendously fast, allowing for extensive conformational sampling without compromising chemical accuracy, making it one of the most powerful current tools for modeling chemical reactions in the gas and condensed phases. This approach formed part of the basis for the award of the 2013 Nobel Prize for multiscale modeling, and its applications are extensive, from studying reaction dynamics, which requires extremely accurate potentials, to modeling GTP hydrolysis on the ribosome.
This conference will take place at Uppsala University, with several of the world-leaders in the field as keynote speakers. Our aim is to introduce the EVB approach to a broader Nordic audience, bringing together scientists from diverse communities, whose interests are related with aspects of the EVB approach. The topics covered in the conference will include (i) a basic introduction to reactive force fields, comparing EVB to other currently available methods, (ii) an introduction specifically to the empirical valence bond approach; (iii) developments in EVB methods and algorithms, including the use of EVB reference potentials to accelerate ab initio QM/MM calculations, (iv) the use of the EVB approach to rationalize the origin of linear free energy relationships and enzyme catalysis, and (v) new applications of EVB to address problems such as reaction dynamics and enzyme design. This will highlight the key challenges currently facing theoretical chemistry and computational biology, and showcase how the EVB approach is a powerful tool to tackle the current frontiers of the field.
Thanks to generous sponsorship from the Swedish Research Council (Vetenskapsrådet) and the Wenner-Gren Foundation, there is no registration fee for this workshop, but registration is required. There will be a poster session and some additional slots for oral presentations, so abstracts are welcome.
The venue for all sessions, lunches, and coffee breaks will be Hall B10 at Uppsala University Biomedical Centre (BMC). Address: Husargatan 3, 752 37 Uppsala). Buses from Uppsala Central Station (N° 3, 11, 14, and 20) stop at Dag Hammarskjölds väg (Stop: Uppsala Science Park). The buses run every 15 minutes and take approximately 11 minutes.
You can pay on board using debit/credit cards (30 SEK per ride) or using a UL-card (yellow card, 20 SEK per ride). The UL-card can be purchased at the airport information desk or at Uppsala central station (UL-center). Alternatively, you can download an application and buy your ticket only (20 SEK per ride). Cash cannot be used on buses. Information about city buses at Upplands Lokaltrafik.
If you take a taxi from downtown just mention you are going to BMC (Uppsala Biomedical Center, Entrance A11). They will know the place. You can pay with cash or debit/credit card.
For those of you who would like to walk from downtown to BMC, we will meet on Thursday Morning at 11:00am outside Svava Hotel (Bangårdsgatan 24, 753 20) and walk uphill to the University. The walk takes about 30mins. Hopefully, is the weather is nice we can also show you a little bit of Uppsala. At BMC you can buy lunch and/or sandwiches from the cafeteria.
On Friday/Saturday the university will be closed, but you can enter through Entrance A11, where someone from the organization will be waiting for you.
• Benoît Braïda (Université Pierre et Marie Curie, Paris VI)
• David Glowacki (University of Bristol)
• Sharon Hammes-Schiffer (University of Illinois at Urbana-Champaign)
• Janez Mavri (National Institute of Chemistry, Slovenia)
• Markus Meuwly (University of Basel)
• Bjørn Olav Brandsdal (Arctic University of Tromsø)
• Sason Shaik (Hebrew University of Jerusalem)
• Avital Shurki (Hebrew University of Jerusalem)
• Robert Vianello (Ruđer Bošković Institute)
• Collin D. Wick (Louisiana Tech University)
• Johan Åqvist (Uppsala University)
Poster session & Snapshot presentation
The poster session will take place on Friday 24th 5:00-7:00 pm. The session will be held outside Hall B10 and it will include cold buffet sandwiches and soft drinks. The boards on which you can display your posters will be available for you to set up your posters from 12:00 pm on Thursday 23th (at the start of the registration period). Poster boards are 120 x 150cm. The maximum size is A0.
As part of the oral speaking program we will include a short poster presentation session on Friday at 5pm. It will consist in a five minutes talk (with 4-5 slides only) and one minute for Q&A. If you are planning to participate, please let us know.
We are pleased to announce that Wiley will be generously sponsoring a Poster Prize at the EVB2016 Workshop. The Prize will be given to the presenter of the winning poster, based on both the quality of the research and presentation. The Prize consists of a certificate and the Computer Modeling of Chemical Reactions in Enzymes and Solutions book signed by its Author, the Nobel Prize winner Prof. Arieh Warshel. Both students and young researchers are invited to take part of this competition.
Lunches and Coffee Breaks
Welcome, morning and afternoon coffee breaks will be served outside hall B10. Lunches will be provided on Friday 24th and Saturday 25th.
During the conference you can use the eduroam WiFi access. In case you do not have a username and a password already for eduroam we will provide you credentials.
There are three options to get from Arlanda to Uppsala:
Lynn Kamerlin (Uppsala University)
Fernanda Duarte (University of Oxford)