ИСТИНА

• Охват: Международная
• Даты проведения: 23-25 июня 2016
• Место проведения: Uppsala , Sweden
• Организатор:
  Uppsala University
• Число участников: 100
• Число иностранных участников: 97
• Число участников из МГУ: 3
• Число докладчиков: 100
• Веб-сайт: https://www.fourwav.es/view/192/info/
• Описание конференции:

  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.

• Добавил в систему: Чугреев Андрей Львович

Доклады:

• 2016 Deductive Molecular Mechanics and New Concept of Semi-Empirism: Rational Path to Efficient Models of Complex Molecules and Processes. (Пленарный)
• Автор: Andrei Tchougréeff

• 2016 Interplay of directing effect of substituents on aromatic ring and spin crossover in imidazole-diazine Fe(II) (Стендовый)
• Авторы: Aliaksei Krautsou, Andrei Tchougréeff, Ilya Popov

• 2016 Theoretical study of hydrophobic-hydrophilic ionic liquids (Стендовый)
• Авторы: Andrei Tchougréeff, Ilya Popov