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SUMMARY:Binding of antibiotic drug molecules to the surface of silver nano
 particles: tight-binding DFT study
DTSTART;VALUE=DATE-TIME:20191223T162500Z
DTEND;VALUE=DATE-TIME:20191223T163000Z
DTSTAMP;VALUE=DATE-TIME:20260419T010559Z
UID:indico-contribution-153@indico.bitp.kiev.ua
DESCRIPTION:Speakers: Olha Husak (Faculty of Physics of Taras Shevchenko N
 ational University of Kyiv)\nEnhancement of therapeutic activity of organi
 c drug molecules bound to nanoparticle surface has recently been highlight
 ed as a possible way to overcome resistance of bacteria towards traditiona
 l antibiotics [1]. Investigation of the physical interactions responsible 
 for such complexation\, however\, becomes challenging when nanoparticle is
  formed by transition metal atoms due to the need of accurate treatment of
  the nanoparticle polarizability [2]. Purely ab initio approaches\, on the
  other hand\, are typically ruled out by the number of atoms in such syste
 ms and consequent demands for computational resources. In the variety of m
 olecular modeling approaches available nowadays\, the density-functional b
 ased tight-binding (DFTB) method is unique in combining the clear hierarch
 y of physically sound approximations with high computational efficiency [3
 ]\, thus\, being ideal for treating the systems of hundreds of atoms in re
 asonable time.\nIn the present contribution we report the applications of 
 DFTB-based automated conformational searching algorithms [4] to obtain the
  energetically most stable complexes formed by organic drug molecules Ceft
 riaxone and Doxorubicin with silver nanoparticles (ca. 1 nm diameter) of d
 ifferent shapes. \n\n[1] A. Panáček\, M et al.\, Molecules (2016)\, Vol.
  21\, P. 26.\n[2] F. Iori\,  S. Corni. J. Comput. Chem.(2008)\, 29(10)\, 1
 656-1666.\n[3] J. Cuny\,  N. Tarrat\, F. Spiegelman\, A. Huguenot\, M. Rap
 acioli. J. Phys. Condens. Matter (2018)\, Vol. 30\, p. 303001.\n[4] S. Gri
 mme. ‎J. Chem. Theory Comput (2019)\, 15(5)\, 2847-2862.\n\nhttps://indi
 co.bitp.kiev.ua/event/4/contributions/153/
LOCATION:Bogolyubov Institute for Theoretical Physics of the National Acad
 emy of Sciences of Ukraine 322
URL:https://indico.bitp.kiev.ua/event/4/contributions/153/
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