Hydration Gibbs energies of nucleic acid bases determined by Gibbs energy perturbation, continuous and hybrid approaches

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F05%3A00025709" target="_blank" >RIV/61388963:_____/05:00025709 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Hydration Gibbs energies of nucleic acid bases determined by Gibbs energy perturbation, continuous and hybrid approaches
Original language description
The hydration Gibbs energies of adenine, cytosine, guanine, thymine, uracil and isoguanine are determined by the molecular dynamics-thermodynamic integration method (MD-TI) and using continuous COSMO and hybrid models. The role of solvents in the COSMO model is described by permittivity and by combining the permittivity and specific hydration of single water molecules placed on the energetically most probable position in the hybrid model.
Czech name
Volná hydratační Gibbsova energie bazí nukleových kyselin určená perturbací Gibbsovy energie, spojitým a hybridním přístupem
Czech description
Volná hydratační Gibbsova energie adenine, cytosinu, guanine, thyminu, uracilu a isogueninu je určená molekulovou dynamikou-thermodinamickou integrací (MD-TI) a použitím spojitého COSMO modelu a hybridního modelu. Role rozpoušt?dla v COSMO modelu je popsána permitivitou a v hybridním modelu je popsána kombinací permittivity a specificky vázané molekuly vody v energeticky nejvýhodn?jší pozici.

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2005
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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