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SUMMARY:Use of High Performance Computing in (Bio)Chemistry
DTSTART;VALUE=DATE-TIME:20121019T070000Z
DTEND;VALUE=DATE-TIME:20121019T074500Z
DTSTAMP;VALUE=DATE-TIME:20261011T060429Z
UID:indico-contribution-168@indico.ipb.ac.rs
DESCRIPTION:Speakers: Ivan O. Juranić (Department of Chemistry-IChTM\, Un
 iversity of Belgrade\, Njegoševa 12\, Belgrade\, Serbia)\nA short overvie
 w of computational modeling is presented. The major features of molecular 
 geometry optimization are given\, and the computational demands are analyz
 ed. Short outlines of strategies that are in use for speeding-up of comput
 ation are presented\, too.\nIn the second part of presentation\, the speci
 fic examples\, and accompanying results of computational applications in c
 hemistry are given. The aim is to make a rational design of efficient drug
 s\, and\, on other hand\, to explain the mechanisms of complex chemical re
 actions. In last two centuries of Chemistry\, the models are in heart of a
 mazing progress made in it. Many models deal with non-observables\, and va
 lidity of model can be tested only by simulations. These simulations could
  be done on various levels of complexity\, and some illustrative examples 
 are presented.\nA study of molecular potential energy surface (PES) is don
 e on QM level in order to explain the mechanism of the reaction of carbony
 l compounds with bromoform.  A successful application of non-observable mo
 lecular descriptor – partial atomic charges - is presented\, too.\nThe a
 pplication of MM and MD simulations for the description of interaction of 
 small molecules with proteins was successfully done on several examples. T
 he computationally derived molecular descriptors were used for statistical
  modeling of the correlation between molecular structure and biological ac
 tivity of compounds.  These correlations give the leverage for the design 
 of more potent drugs.\n\nhttps://events.saifa.rs/event/291/contributions/1
 68/
LOCATION:National Library of Serbia
URL:https://events.saifa.rs/event/291/contributions/168/
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