ОБЩЕЛАБОРАТОРНЫЙ СЕМИНАР ЛНФ

В среду, 20 июля 2016 г., в 11:00 в Конференц-зале ЛНФ (3-й этаж) состоятся следующие семинары:

1. «The metal-peptide interactions, structural impact».

   Докладчик: Dr. Sc. Prof. Robert Wieczorek (Faculty of Chemistry, Wroclaw University, Poland)
   
   

   Аннотация
   
   Nature has developed metal-bindig dedicated proteins fragments in many living organisms. They are found in bacterial chaperones, snake venoms and human genome. Often, they play a crucial role in many life functions. The study presents the properties of metal ion binding-histidine tag complexes and their mutated derivatives. The formation of an α-helical structure is observed in pHG and in one of the mutated derivatives, indicating the importance of the sequence in the poly-(His-Ala) tags.
   
   

2. «Toward a unified description of intermolecular (noncovalent) interactions in molecular crystals. Solid-state DFT computations».

   Докладчик:Dr. Sc. Prof. M.V. Vener (Dmitry Mendeleev University of Chemical Technology of Russia, Moscow, Russia)
   
   

   Аннотация
   
   Different energy decomposition schemes (NBO, SAPT, etc.) successfully used for computation of the energy (Eint) of noncovalent interactions in the gas-phase systems have a limited applicability for a solid state. Evaluation of the Eint value in crystals is not straightforward and implies the extraction of the cohesive energy per a particular interaction. Several theoretical approaches used for the energy evaluation of noncovalent interactions of different types and strength in molecular crystals are considered. These approaches are based on the solid-state DFT computations. Their accuracy and applicability limits are discussed.