Original title: Úloha Londonových disperzních sil ve stabilitě struktury DNA: in silico experiment
Translated title: Úloha Londonových disperzních sil ve stabilitě struktury DNA: in silico experiment
Authors: Kolář, Michal
Document type: Rigorous theses
Year: 2011
Language: eng
Abstract: Author: Michal Kolář The Role of London Dispersion Forces in DNA structure stability: in silico experiment By means of computer simulations the role of the dispersion forces was elucidated. The free energy calculations obtained from the biased molecular dynamics and the simulations of the Dickerson's dodecamer of DNA suggested that the dispersion forces are important for the structure determination. While the overall aggregation of the DNA strands is attributed to the hydrophobic effect of the surrounding water, the particular conformation of the DNA, i.e. double helix, is claimed to be stabilised by London dispersion forces. These conclusions are with agreement with the previous theories. Keywords: dispersion force, DNA, molecular dynamics, hydrophobic effect, free energy Author: Michal Kolář Úloha Londonových disperzních sil ve stabilitě struktury DNA: in silico exper- iment Pomocí metod výpočetní chemie byla vyšetřována úloha disperzních sil ve stabilitě struk- tury DNA. Za účelem určení volné energie asociace bazí nukleových kyselin ve vodném prostředí byly provedeny molekulově dynamické simulace na pozměněné potenciálové hy- perploše a tyto výsledky byly porovnány se simulacemi Dickersonova dodecameru. Dis- perzní energie byla shledána jako důležitá komponenta...

Institution: Charles University Faculties (theses) (web)
Document availability information: Available in the Charles University Digital Repository.
Original record: http://hdl.handle.net/20.500.11956/47641

Permalink: http://www.nusl.cz/ntk/nusl-311923


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