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Pregled bibliografske jedinice broj: 953293

Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes

Bertoša, Branimir; Cvetnić, Marija; Požar, Josip; Cindro, Nikola; Tomišić, Vladislav
Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes // Adriatic NMR Conference : Book of Abstract / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Pičuljan, Katarina (ur.).
Zagreb: Kemijski odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu ; Geološki odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu, 2018. str. 50-50 (poster, podatak o recenziji nije dostupan, sažetak, znanstveni)

CROSBI ID: 953293 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes

Autori
Bertoša, Branimir ; Cvetnić, Marija ; Požar, Josip ; Cindro, Nikola ; Tomišić, Vladislav

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Adriatic NMR Conference : Book of Abstract / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Pičuljan, Katarina - Zagreb : Kemijski odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu ; Geološki odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu, 2018, 50-50

ISBN
978-953-6076-42-0

Skup
Adriatic NMR 2018

Mjesto i datum
Mali Ston, Hrvatska, 15.06.2018. - 17.06.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
Monte Carlo conformational search ; calix[4]arenes

Sažetak
Calixarenes are well known as efficient cation receptors. Affinity of calixarene derivatives towards cations in different solvents has been extensively studied. However, the major drawback in their wide application as cation receptors is their insolubility or low solubility in water. In order to overcome this obstacle, calix[4]arenes with carbohydrate units attached to the lower rim, that are soluble in water, were recently synthetized [1]. In order to gain better insight in molecular basis of their affinity and selectivity towards cation complexation, conformational analyses of several such ligands that are soluble in water were performed. Their conformational space was studied in water and in methanol. Conformational searches were conducted using Monte Carlo Multiple Minimum (MCMM) algorithm available within MacroModel software [2]. Solvent effects were modelled using continuum solvent models. In some cases, explicit solvent molecules, water or methanol, were present during the simulation in order to model the competition between sodium cation and solvent molecule for complexation. Cluster analyses of obtained results, as well as detailed analyses of intramolecular hydrogen bonds were performed. Computational results were compared and validated with available experimental data which consisted of different titration methods and NMR data. [1] N. Cindro, J. Požar, D. Barišić, N. Bregović, K. Pičuljan, R. Tomaš, L. Frkanec, V. Tomišić Org. Biomol. Chem., 2018, 16, 904. [2] MacroModel, Schrödinger, LLC, New York, NY, 2017.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
HRZZ-IP-2014-09-7309 - Razvoj supramolekulskih receptora kationa i aniona (SupraCAR) (Tomišić, Vladislav, HRZZ - 2014-09) ( CroRIS)

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Vladislav Tomišić (autor)

Avatar Url Branimir Bertoša (autor)

Avatar Url Nikola Cindro (autor)

Avatar Url Josip Požar (autor)

Avatar Url Marija Cvetnić (autor)

Poveznice na cjeloviti tekst rada:

adriatic-nmr-conference.chem.pmf.hr

Citiraj ovu publikaciju:

Bertoša, Branimir; Cvetnić, Marija; Požar, Josip; Cindro, Nikola; Tomišić, Vladislav
Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes // Adriatic NMR Conference : Book of Abstract / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Pičuljan, Katarina (ur.).
Zagreb: Kemijski odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu ; Geološki odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu, 2018. str. 50-50 (poster, podatak o recenziji nije dostupan, sažetak, znanstveni)
Bertoša, B., Cvetnić, M., Požar, J., Cindro, N. & Tomišić, V. (2018) Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes. U: Bregović, N., Namjesnik, D., Novak, P. & Pičuljan, K. (ur.)Adriatic NMR Conference : Book of Abstract.
@article{article, author = {Berto\v{s}a, Branimir and Cvetni\'{c}, Marija and Po\v{z}ar, Josip and Cindro, Nikola and Tomi\v{s}i\'{c}, Vladislav}, year = {2018}, pages = {50-50}, keywords = {Monte Carlo conformational search, calix[4]arenes}, isbn = {978-953-6076-42-0}, title = {Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes}, keyword = {Monte Carlo conformational search, calix[4]arenes}, publisher = {Kemijski odsjek Prirodoslovno-matemati\v{c}kog fakulteta Sveu\v{c}ili\v{s}ta u Zagrebu ; Geolo\v{s}ki odsjek Prirodoslovno-matemati\v{c}kog fakulteta Sveu\v{c}ili\v{s}ta u Zagrebu}, publisherplace = {Mali Ston, Hrvatska} }
@article{article, author = {Berto\v{s}a, Branimir and Cvetni\'{c}, Marija and Po\v{z}ar, Josip and Cindro, Nikola and Tomi\v{s}i\'{c}, Vladislav}, year = {2018}, pages = {50-50}, keywords = {Monte Carlo conformational search, calix[4]arenes}, isbn = {978-953-6076-42-0}, title = {Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes}, keyword = {Monte Carlo conformational search, calix[4]arenes}, publisher = {Kemijski odsjek Prirodoslovno-matemati\v{c}kog fakulteta Sveu\v{c}ili\v{s}ta u Zagrebu ; Geolo\v{s}ki odsjek Prirodoslovno-matemati\v{c}kog fakulteta Sveu\v{c}ili\v{s}ta u Zagrebu}, publisherplace = {Mali Ston, Hrvatska} }

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