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Angular dependence of vicinal carbon-proton coupling constants for the conformational studies of hydroxymethyl group in carbohydrates
Title Angular dependence of vicinal carbon-proton coupling constants for the conformational studies of hydroxymethyl group in carbohydrates Author Tvaroška Igor 1944 SAVCHEM - Chemický ústav SAV SCOPUS RID ORCID Co-authors Gajdoš Ján 1953- SAVCHEM - Chemický ústav SAV Source document Carbohydrate Research. Vol. 271 (1995), p. 151-162 Language eng - English Document kind rozpis článkov z periodík (rbx) Citations Schnupf, U (Schnupf, U.); Willett, JL (Willett, J. L.); Momany, F (Momany, F.) Title: DFTMD studies of glucose and epimers: anomeric ratios, rotamer populations, and hydration energies Source: CARBOHYDRATE RESEARCH Volume: 345 Issue: 4 Pages: 503-511 DOI: 10.1016/j.carres.2009.12.001 Published: FEB 26 2010 Peric-Hassler, L (Peric-Hassler, Lovorka); Hansen, HS (Hansen, Halvor S.); Baron, R (Baron, Riccardo); Hunenberger, PH (Huenenberger, Philippe H.) Title: Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling Source: CARBOHYDRATE RESEARCH Volume: 345 Issue: 12 Pages: 1781-1801 DOI: 10.1016/j.carres.2010.05.026 Published: AUG 16 2010 HANSEN, Halvor S. - HUENENBERGER, Philippe H. A Reoptimized GROMOS Force Field for Hexopyranose-Based Carbohydrates Accounting for the Relative Free Energies of Ring Conformers, Anomers, Epimers, Hydroxymethyl Rotamers, and Glycosidic Linkage Conformers. In JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, vol. 32, no. 6, pp. 998-1032. ISSN 0192-8651. Dostupné na: https://doi.org/10.1002/jcc.21675. ANDRADE, Renato R. - DA SILVA, Clarissa O. On the Route of the Determination of Monosaccharides Conformations. In MINI-REVIEWS IN ORGANIC CHEMISTRY, 2011, vol. 8, no. 3, pp. 239-248. ISSN 1570-193X. Gerbst, AG (Gerbst, Alexey G.); Grachev, AA (Grachev, Alexey A.); Shashkov, AS (Shashkov, Alexander S.); Nifantiev, NE (Nifantiev, Nikolay E.) In: JOURNAL OF CARBOHYDRATE CHEMISTRY Volume: 31 Issue: 1-3 Pages: 93-104 Sasanuma, Y (Sasanuma, Yuji); Touge, D (Touge, Daichi), In: POLYMER Volume: 55 Issue: 7 Pages: 1901-1911 Franz, AH (Franz, Andreas H.); Serebnitskaya, I (Serebnitskaya, Ilona); Gudial, G (Gudial, Gurbir); Wallis, C (Wallis, Christopher), In: ARKIVOC Pages: 94-122 Part: 5 UDDIN, Nizam - GHOSH, Manik Kumer - CHOI, Tae Hoon - CHOI, Cheol Ho. Gauche effects of glucopyranose by QM/MM-MD simulations. In THEORETICAL CHEMISTRY ACCOUNTS. ISSN 1432-881X, 2015, vol. 134, no. 11, pp. MANDHAPATI, Appi Reddy - KATO, Takayuki - MATSUSHITA, Takahiko - KSEBATI, Bashar - VASELLA, Andrea - BOETTGER, Erik C. - CRICH, David. Fluorine-Decoupled Carbon Spectroscopy for the Determination of Configuration at Fully Substituted, Trifluoromethyl- and Perfluoroalkyl-Bearing Carbons: Comparison with F-19-H-1 Heteronuclear Overhauser Effect Spectroscopy. In JOURNAL OF ORGANIC CHEMISTRY. ISSN 0022-3263, 2015, vol. 80, no. 3, pp. 1754-1763. NAZARSKI, Ryszard B. - WALEJKO, Piotr - WITKOWSKI, Stanislaw. Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound. In ORGANIC & BIOMOLECULAR CHEMISTRY. ISSN 1477-0520, 2016, vol. 14, no. 11, pp. 3142-3158. GAWEDA, Karolina - PLAZINSKI, Wojciech. Pyranose ring conformations in mono- and oligosaccharides: a combined MD and DFT approach. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2017, vol. 19, no. 31, pp. 20760-20772. FUKUDA, Yuichiro - MIYAMAE, Kohei - SASANUMA, Yuji. Computational design of polymers: poly(ester amide) and polyurethane. In RSC ADVANCES. ISSN 2046-2069, 2017, vol. 7, no. 61, pp. 38387-38398. LONARDI, Alice - OBORSKY, Pavel - HUNENBERGER, Philippe H. Solvent-Modulated Influence of Intramolecular Hydrogen-Bonding on the Conformational Properties of the Hydroxymethyl Group in Glucose and Galactose: A Molecular Dynamics Simulation Study. In HELVETICA CHIMICA ACTA. ISSN 0018-019X, 2017, vol. 100, no. 1, pp. HAMARK, Christoffer - PENDRILL, Robert - LANDSTROEM, Jens - FAGERSTROM, Alexandra Dotson - SANDGREN, Mats - STAHLBERG, Jerry - WIDMALM, Goran. Enantioselective Binding of Propranolol and Analogues Thereof to Cellobiohydrolase Cel7A. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2018, vol. 24, no. 68, pp. 17975-17985. DHARUMAN, Suresh - AMARASEKARA, Harsha - CRICH, David. Interplay of Protecting Groups and Side Chain Conformation in Glycopyranosides. Modulation of the Influence of Remote Substituents on Glycosylation? In JOURNAL OF ORGANIC CHEMISTRY. ISSN 0022-3263, 2018, vol. 83, no. 17, pp. 10334-10351. PIRRONE, Michael G. - MATSUSHITA, Takahiko - VASELLA, Andrea - CRICH, David. Stereospecific synthesis of methyl 2-amino-2,4-dideoxy-6 Sdeuterio-?-D- xylohexopyranoside and methyl 2-amino-2,4-dideoxy-6 Sdeuterio-4-propyl- ?- Dglucopyranoside: Side chain conformation of the novel aminoglycoside antibiotic propylamycin. In CARBOHYDRATE RESEARCH. ISSN 0008-6215, 2020, vol. 491, no., pp. RUDA, A. - WIDMALM, G. - WOHLERT, J. O-Methylation in Carbohydrates: An NMR and MD Simulation Study with Application to Methylcellulose. In JOURNAL OF PHYSICAL CHEMISTRY B. ISSN 1520-6106, NOV 4 2021, vol. 125, no. 43, p. 11967-11979. LIN, J.Y. - MEREDITH, R.J. - OLIVER, A.G. - CARMICHAEL, I. - SERIANNI, A.S. Two-bond C-13-C-13 spin-coupling constants in saccharides: dependencies on exocyclic hydroxyl group conformation. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, OCT 20 2021, vol. 23, no. 40, p. 22912-22922. FENG, X. - LI, F. - DING, M.M. - ZHANG, R. - SHI, T.F. - JIANG, W. Molecular dynamic simulation: Structural insights of multi-stranded curdlan in aqueous solution. In CARBOHYDRATE POLYMERS. ISSN 0144-8617, JUN 1 2021, vol. 261. ABRAHAM, R.J. - COOPER, M.A. - REID, M. The use of MM/QM calculations of C-13 chemical shifts in the conformational analysis of some monosaccharides and sucrose. In NEW JOURNAL OF CHEMISTRY. ISSN 1144-0546, JAN 28 2021, vol. 45, no. 4, p. 2001-2009. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 1995 Registered in WOS Registered in SCOPUS DOI 10.1016/0008-6215(95)00046-V 
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rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 1995
Number of the records: 1