Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Electric properties of hydrated uracil: From micro- to macrohydration
Δημιουργός/Συγγραφέας:	Hrivnák T. Budzák Š. [EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Zaleśny R. Carbonnière P. Medveď M.
Εκδότης:	Elsevier B.V.
Ημερομηνία:	2019
Γλώσσα:	Αγγλικά
ISSN:	0167-7322
DOI:	10.1016/j.molliq.2018.11.044
Περίληψη:	The accurate description of solvent effects on electric and optical properties of a solvated molecule is a complex task involving appropriate consideration of short-range as well as long-range intermolecular interactions having direct (local field induced) and indirect (solvent structure induced) impacts on the properties. In this study, we investigate the effects of hydration on dipole moment and dipole polarizability of uracil (U), focusing on the evolution of the properties from micro- to macrohydration regime. The microhydrated structures were generated by Global Search Algorithm of Minima (GSAM). Our results show a general increase in both induced dipole moment and isotropic polarizability with the cluster size, with a sudden decrease of the polarizability when passing from U(H2O)5 to U(H2O)6. To explain the underlying effects, the variational-perturbational energy decomposition scheme (VP-EDS) was used. The interplay of hydrogen bonding between water molecules and the uracil molecule and hydrogen bonding between water molecules themselves is shown to be the driving force behind these trends. To represent the macrohydrated uracil, supermolecular (SM) and rigorous local field (RLF) methods were used, with representative structure generation performed by molecular dynamics (MD). The trends of induced electric properties with the cluster size are shown to be consistent between micro- and macrohydration regimes. While the induced dipole moment increases monotonically to a converged value of 1.305 ± 0.009 au, the induced isotropic polarizability, reaching maximum of 5.94 au for n = 8, slowly decreases again, and converges to the negative value (−1.21 ± 0.12 au), showing the decrease of the total polarizability of uracil in water. This study also clearly demonstrates that it is the electrostatic interaction which governs the significant property changes on going from micro- to macrohydration.
Τίτλος πηγής δημοσίευσης:	Journal of Molecular Liquids
Τόμος/Κεφάλαιο:	275
Σελίδες:	338-346
Θεματική Κατηγορία:	[EL] Βιολογία (Γενικά)[EN] Biology (General)
Λέξεις-Κλειδιά:	Density functional theory Electric properties Intermolecular interactions Molecular dynamics Nucleobases Solvent effects
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Σημειώσεις:	Narodowe Centrum Nauki, NCN: 2015/19/B/ST4/01881; Narodowym Centrum Nauki, NCN; Agentúra na Podporu Výskumu a Vývoja, APVV: APVV-15-0105; European Regional Development Fund, FEDER; Grand Équipement National De Calcul Intensif, GENCI. This work was done within the collaboration network of CMST COST Action CM1405 MOLIM: MOLecules In Motion. T. H., Š. B. and M. M. acknowledge financial support of the Slovak Research and Development Agency (project no. APVV-15-0105). R. Z. acknowledges the support from the National Science Centre, Poland (Grant No. 2015/19/B/ST4/01881). This research used computational resources of the HPCC of Matej Bel University in Banská Bystrica by using the infrastructure acquired in projects ITMS 26230120002 and 26210120002 supported by the Research and Development Operational Program funded by the ERDF, the resources of the Wroclaw Center for Networking and Supercomputing and also the HPC resources of TGCC-CURIE under the allocation A0030810320 made by GENCI (Grand Equipement National de Calcul Intensif). This work was done within the collaboration network of CMST COST Action CM1405 MOLIM: MOLecules In Motion. T. H., Š. B. and M. M. acknowledge financial support of the Slovak Research and Development Agency (project no. APVV-15-0105 ). R. Z. acknowledges the support from the National Science Centre, Poland (Grant No. 2015/19/B/ST4/01881 ). This research used computational resources of the HPCC of Matej Bel University in Banská Bystrica by using the infrastructure acquired in projects ITMS 26230120002 and 26210120002 supported by the Research and Development Operational Program funded by the ERDF, the resources of the Wroclaw Center for Networking and Supercomputing and also the HPC resources of TGCC-CURIE under the allocation A0030810320 made by GENCI (Grand Equipement National de Calcul Intensif).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο