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Pregled bibliografske jedinice broj: 387065

Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments

Sabolović, Jasmina
Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments // AIP conference proceedings, 1102 (2009), 1; 193-199 doi:10.1063/1.3108374 (podatak o recenziji nije dostupan, conference paper, znanstveni)

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Naslov
Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments

Autori
Sabolović, Jasmina

Izvornik
AIP conference proceedings (0094-243X) 1102 (2009), 1; 193-199

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, conference paper, znanstveni

Ključne riječi
force field; molecular mechanics; molecular dynamics; crystal simulation; copper;

Sažetak
New MM force field developed for modelling the properties of copper(II) complexes with aliphatic amino acid in vacuo, in crystal, and in aqueous solution was applied to study conformational properties of bis(N, N-diethylglycinato)copper(II). Two hypotheses are examined and confirmed as true: (i) the conformations which do not allow apical coordination to the copper(II) are the most stable in vacuo and in aqueous solution ; (ii) MM calculations quantitatively support the supposition that the experimentally observed conformer is better suited for crystal packing than the in vacuo and in solution most stable conformers.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA

Projekti:
022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Sabolović, Jasmina, MZOS ) ( CroRIS)
098-1191344-2860 - Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritama (Tomić, Sanja, MZOS ) ( CroRIS)

Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb

Profili:

Avatar Url Jasmina Sabolović (autor)

Poveznice na cjeloviti tekst rada:

doi link.aip.org

Citiraj ovu publikaciju:

Sabolović, Jasmina
Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments // AIP conference proceedings, 1102 (2009), 1; 193-199 doi:10.1063/1.3108374 (podatak o recenziji nije dostupan, conference paper, znanstveni)
Sabolović, J. (2009) Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments. AIP conference proceedings, 1102 (1), 193-199 doi:10.1063/1.3108374.
@article{article, author = {Sabolovi\'{c}, Jasmina}, year = {2009}, pages = {193-199}, DOI = {10.1063/1.3108374}, keywords = {force field, molecular mechanics, molecular dynamics, crystal simulation, copper, }, journal = {AIP conference proceedings}, doi = {10.1063/1.3108374}, volume = {1102}, number = {1}, issn = {0094-243X}, title = {Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments}, keyword = {force field, molecular mechanics, molecular dynamics, crystal simulation, copper, } }
@article{article, author = {Sabolovi\'{c}, Jasmina}, year = {2009}, pages = {193-199}, DOI = {10.1063/1.3108374}, keywords = {force field, molecular mechanics, molecular dynamics, crystal simulation, copper, }, journal = {AIP conference proceedings}, doi = {10.1063/1.3108374}, volume = {1102}, number = {1}, issn = {0094-243X}, title = {Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments}, keyword = {force field, molecular mechanics, molecular dynamics, crystal simulation, copper, } }

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  • INSPEC
  • scopus

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