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The studying of the interaction of VSTx1 toxin from the venom of the spider with the potential-sensitive domain of the potassium channel KvAP using NMR-spectroscopy and molecular modeling

1,2Petrosyan N.S.
2Chugunov A.O.
2Paramonov A.S.
2Arsenev A.S.
1-3Efremov R.G.
1,2Shenkarev Z.O.

1Moscow Institute of Physics and Technology
2M.M.Shemyakin and Yu.A.Ovchinnikov Institute of Bioorganic Chemistry of Russian Academy of Sciences
3Higher School of Economics
The work purpose is the study of the mechanisms of activation-inactivation of the potential-sensitive ion channels and their interaction with ligands using NMR-spectroscopie and molecular modeling English version is available upon request
The influence of the hydrogen bond on the structure of the molecule used as the "core" of the molecular switch 1Ten G.N., 1Sayapin K.A.,
1Krivda I.V., 2Baranov V.I.
1Saratov State University of N.G.Chernyshevsky
2Institute of geochemistry and analytical chemistry of V.I.Vernadskogo RAN
It is shown that the interaction of the molecule-rod with the water molecules leads to a change in its conformation and prevents sliding rotaxane ring along the rod. The rupture of the hydrogen bond changes the conformation of the molecules-rod, which allows the ring to move, changing the system state from "disabled" to "enabled" English version is available upon request
Electronic spectra of nanotubes functionalized with oxygen 1Ten G.N., 1Krivda I.V.,
1
Sayapin K.A., 2Baranov V.I.
1Saratov State University of N.G.Chernyshevsky
2Institute of geochemistry and analytical chemistry of V.I.Vernadskogo RAN
Electronic absorption spectra of a fragment of single-walled carbon nanotubes (SWCNT) have been calculated. By the method of molecular modeling was carried out functionalization of nanotubes with oxygen atoms. Was determined by the energy of covalent bonds and the geometric parameters of oxygen-functionalized SWCNT swcnt. The calculations of the electronic spectra of SWCNT and SWCNT functionalized with oxygen were performed English version is available upon request
The electronic absorption spectrum of the structural element of the molecular switch M.Reed and D.Tour 1Ten G.N., 1Utkin I.S.,
1
Sayapin K.A., 2Baranov V.I.
1Saratov State University of N.G.Chernyshevsky
2Institute of geochemistry and analytical chemistry of V.I.Vernadskogo RAN
In this work, the method of molecular modelling is used to determine the geometrical parameters and the electronic absorption spectrum of the structural element is a benzene-1,4-dithiolate switch M. reed and J. Tour in the ground state English version is available upon request
The influence of water on the structure of L-tryptophan in 1Lb and 1La electronic states 1Ten G.N., 2Scherbakova N.E.,
3Baranov V.I.
1Saratov State University of N.G.Chernyshevsky
2Russian Research Anti-Plague Institute Microbe
3Institute of geochemistry and analytical chemistry of V.I.Vernadskogo RAN
In this work it was determined the influence of water located between the bipolar groups of the zwitterionic-ion on the geometrical parameters of Trp in 1Lb and 1La of electron-excited states English version is available upon request
       

 



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