Quantum-chemical and Molecular-dynamical Study of Noncovalent interactions

Abstract

Introduction First part of thc thcsis summarizcs rcsults of our studics of noncovalcnt intcractions, invcstigatcd bl cfficicnt computational mcthods. Noncovalcnt interactions are rveaker than covalent bonds, but it does not mean they are iess important. It is cspccialh' ttuc in biornolcculcs - their primary structurc is simple, they are composed from limited number of building blocks. \X/hat detetmines theit strucrure and birllogical functirrn are noncovalent interacťions. Ma)or part of this lr'ork is <]cr-otcd to DN,.\. Structure and funcúon of thc DNÁ molecule is determined by interaction oínucleic acid bases, which can bc studicd using <luanturn-rncchanical mcthods. Iinorvlcdgc of stabiliry of thc DN:\ doublc hclix, mcasurcd as frcc cncrgy of its unwinding (dissociation, denaturation). is irnporrant not only for understanding of the function of DN,\, but also for ri'orking rvith DN''\ in laboratory. Stabiliry of DNA oligomers is knos'n do be dependent on sequence of nucleotides and can be cstimatcd using cmpincal statistical modcls. In ru'o papcrs prcsented herc, wc investigated the relationship bets'een interaction betrveen DN;\ bases, which can be readilv calculated, and experimental\' evaluated stabiliry of DNA oligomcrs. Long DN;\ molecule is structure large enough to be mechanically manipulatcd, tbr...

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