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PRACE Winter School 2018

PRACE Winter School 2018

Last Updated: Thursday, 06 September 2018

Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry– Methods and Tools

Sofia, November 26-29, 2018


Institute of Information and Communication Technology (IICT) - Bulgarian Academy of Sciences, Sofia, Bulgaria

Organizer: National Centre for Supercomputing Applications, Bulgaria

 Registrations are free of charge and mandatory. 

Please register here >> (Registration closes on November 19th 2018)

Overview


The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed.

The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided. 

We shall bring the experiences of the UK’s Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another.

A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present.

A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided. 

The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops.

Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English.

 

Prerequisites and Registration


The School is free of participation charges, open to participants with some basic knowledge in computational chemistry and bio-chemistry. The number of attendees is limited up to 35. Participants are expected to bring their own laptops with them. Skills for working in Linux environment are also required.

Please register here >> (Registration closes on November 19th 2018)

 

Programme


Programme committee:

  • Prof. Toni Spassov
  • Prof. Irini Doychinova
  • Prof. IlianTodorov

The program is designed to demonstrate and encourage the application of computational methods and tools in solving numerous problems in Chemistry, Materials science and related fields and to introduce young researchers to the ideology and potential of this modern approach in solving scientific problems at atomic and molecular level. The advantages of the High Performance Computing (HPC) in the above fields will be also a focus of the school, discussing the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment.

Keynote lectures by scientists with different research profile in the field of chemistry and materials science will present the benefits gained by using the HPC facilities. Predictive models of the relationships between molecular structure and useful properties, chemistry and thermodynamics of molecules in gas phase and condensed matter will be part of the topics presented.

The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided.

The experiences the UK’s Hartree Centre has had in this direction over the last couple of years will be exchanged.  To showcase a number of studies of academic interest and their relation to molecular modeling and HPC.  To encourage industrial and academic establishments to jointly seek and provide funding schemes for working together and expose students and researchers to industrial modes of modeling work.  To provide information and training of HPC applications relevant for the materials modeling studies, developed at STFC Daresbury Laboratory.

 

Local organizing committee


  • Nevena Ilieva
  • This email address is being protected from spambots. You need JavaScript enabled to view it. - contact person
  • This email address is being protected from spambots. You need JavaScript enabled to view it. - contact person
  • Vania Markova

 

Timetable


Note: Preliminary timetable. The final version will appear soon.

PRACE Winter School 2018 - Preliminary Timetable

 

Venue


Bulgarian Academy of Sciences
Institute of Information and Communication Technologies
Akad.G.Bonchev St, bl. 25A
1113 Geo Milev, Sofia

The National Centre for Supercomputing Applications is located in the building of the Institute of Information and Communication Technologies at the Bulgarian Academy of Sciences (ICT-BAS). Photo bellow shows the building and its entrance.

The training venue is situated approximately 7,5 km from the airport (Google link) and 4,5 km from Sofia’s city centre (Google link).

ICT-BAS has all necessary conditions for conducting the school, incl. a hall with the needed capacity and the most up-to-date technical conditions for lectures and practical classes on the topic of the school. This includes a tele-conference system, 3D presentation system (smart lab) and lecture hall with 50 seats.

 

 

Accomodation


10 rooms will be available especially for participants in the event at the 4 star Best Western Europe hotel (http://www.hotel-europe-bg.com/en/) situated within walking distance (< 10min) from the event venue. The rooms will be available at a price of 50Eur per night incl. breakfast (single accommodation) until November 11th (Sunday) by sending the promotional code NCSA together with the booking details to This email address is being protected from spambots. You need JavaScript enabled to view it.. We advise participants to secure a room as early as possible if they choose to make use of this accommodation option.

Other hotels:

Close to the event venue:

Hotels close to the airport:

 

Transport


The easiest way to reach the event venue from the airport by public transport is by using bus line 184 (from Terminal 2, 14 stops, ~ 30 minutes) or bus line 84 (From Terminal 1 – 12 stops ~30 minutes).

For information on making travel arrangements from Sofia airport visit Sofia airport Public Transport for information about arranging travel from the Sofia airport to the city or the web site of Sofia Urban Mobility Center for detailed information on the public transport in the city. Explanation about fares, tickets and travel Passes can be found here >>

Currency in Bulgaria is Bulgarian lev. Sofia city uses Urbana single trip travel card for its city buses (1.60 lv) and daily pass – for all lines (4 lv.), three days pass – for all lines (electronic) – 10lv.

Activities


Visit here >> for information about arranging Sofia City sightseeing.

 

 

Contact Info
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