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Monte Carlo conformational Search of glycoconjugated amide-based calix[4]arenes (CROSBI ID 665351)

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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 et al. (ur.). Zagreb: Kemijski odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu ; Geološki odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu, 2018. str. 50-50

Podaci o odgovornosti

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

engleski

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

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.

Monte Carlo conformational search ; calix[4]arenes

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Podaci o prilogu

50-50.

2018.

objavljeno

Podaci o matičnoj publikaciji

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

978-953-6076-42-0

Podaci o skupu

Adriatic NMR 2018

poster

15.06.2018-17.06.2018

Mali Ston, Hrvatska

Povezanost rada

Kemija