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Metadynamics modelling of the solvent effect on primary hydroxyl rotamer equilibria in hexopyranosides
Title Metadynamics modelling of the solvent effect on primary hydroxyl rotamer equilibria in hexopyranosides Author Spiwok Vojtech SAVCHEM - Chemický ústav SAV Co-authors Tvaroška Igor 1944 SAVCHEM - Chemický ústav SAV SCOPUS RID ORCID Source document Carbohydrate Research. Vol.344, (2009), p.1575-1581 Language eng - English Document kind rozpis článkov z periodík (rbx) Citations Woods, RJ (Woods, Robert J.); Tessier, MB (Tessier, Matthew B.) Title: Computational glycoscience: characterizing the spatial and temporal properties of glycans and glycan-protein complexes Source: CURRENT OPINION IN STRUCTURAL BIOLOGY Volume: 20 Issue: 5 Pages: 575-583 DOI: 10.1016/j.sbi.2010.07.005 Published: OCT 2010 Andrade, RR (Andrade, Renato R.); da Silva, CO (da Silva, Clarissa O.) Source: MINI-REVIEWS IN ORGANIC CHEMISTRY Volume: 8 Issue: 3 Pages: 239-248 Published: AUG 2011 Spitaleri, A (Spitaleri, Andrea); Ghitti, M (Ghitti, Michela); Mari, S (Mari, Silvia); Alberici, L (Alberici, Luca); Traversari, C (Traversari, Catia); Rizzardi, GP (Rizzardi, Gian-Paolo); Musco, G (Musco, Giovanna) Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 50 Issue: 8 Pages: 1832-1836 Gandhi, NS (Gandhi, Neha S.); Mancera, RL (Mancera, Ricardo L.) Title: Can current force fields reproduce ring puckering in 2-O-sulfo-alpha-L-iduronic acid? A molecular dynamics simulation study Source: CARBOHYDRATE RESEARCH Volume: 345 Issue: 5 Pages: 689-695 DOI: 10.1016/j.carres.2009.12.020 Published: MAR 30 2010 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 Islam, SM (Islam, Shahidul M.); Roy, PN (Roy, Pierre-Nicholas) In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 8 Issue: 7 Pages: 2412-2423 Matthews, JF (Matthews, James F.); Beckham, GT (Beckham, Gregg T.); Bergenstrahle-Wohlert, M (Bergenstrahle-Wohlert, Malin); Brady, JW (Brady, John W.); Himmel, ME (Himmel, Michael E.); Crowley, MF (Crowley, Michael F.) In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 8 Issue: 2 Pages: 735-748 French, AD (French, Alfred D.) In: ADVANCES IN CARBOHYDRATE CHEMISTRY AND BIOCHEMISTRY, VOL 67 Book Series: Advances in Carbohydrate Chemistry and Biochemistry Volume: 67 Pages: 19-93 Karabulut, S (Karabulut, Sedat); Leszczynski, J (Leszczynski, Jerzy), In: JOURNAL OF MOLECULAR MODELING Volume: 19 Issue: 9 Pages: 3637-3645 Wang, DQ (Wang, Dongqi); Amundadottir, ML (Amundadottir, Maria Lovisa); van Gunsteren, WF (van Gunsteren, Wilfred F.); Hunenberger, PH (Huenenberger, Philippe H.), In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS Volume: 42 Issue: 7 Pages: 521-537 Taha, HA (Taha, Hashem A.); Richards, MR (Richards, Michele R.); Lowary, TL (Lowary, Todd L.), In: CHEMICAL REVIEWS Volume: 113 Issue: 3 Pages: 1851-1876 Sapay, N., Nurisso, A., & Imberty, A., In: Methods in Molecular Biology, 924, pp. 469-483. Meissner, RH (Meissner, Robert H.); Schneider, J (Schneider, Julian); Schiffels, P (Schiffels, Peter); Ciacchi, LC (Ciacchi, Lucio Colombi), In: LANGMUIR Volume: 30 Issue: 12 Pages: 3487-3494 Patel, DS (Patel, Dhilon S.); Pendrill, R (Pendrill, Robert); Mallajosyula, SS (Mallajosyula, Sairam S.); Widmalm, G (Widmalm, Goran); MacKerell, AD (MacKerell, Alexander D., Jr.), In: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 118 Issue: 11 Pages: 2851-2871 Momany, F (Momany, Frank); Schnupf, U (Schnupf, Udo), In: COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 1029 Pages: 57-67 Sartori, A (Sartori, Andrea); Dell'Amico, L (Dell'Amico, Luca); Battistini, L (Battistini, Lucia); Curti, C (Curti, Claudio); Rivara, S (Rivara, Silvia); Pala, D (Pala, Daniele); Kerry, PS (Kerry, Philip S.); Pelosi, G (Pelosi, Giorgio); Casiraghi, G (Casiraghi, Giovanni); Rassu, G (Rassu, Gloria); Zanardi, F (Zanardi, Franca), In: ORGANIC & BIOMOLECULAR CHEMISTRY Volume: 12 Issue: 10 Pages: 1561-1569 XIONG, Xiuming - CHEN, Zhaoqiang - COSSINS, Benjamin P. - XU, Zhijian - SHAO, Qiang - DING, Kai - ZHU, Weiliang - SHI, Jiye. Force fields and scoring functions for carbohydrate simulation. In CARBOHYDRATE RESEARCH. ISSN 0008-6215, 2015, vol. 401, no., pp. 73-81. IGLESIAS-FERNANDEZ, Javier - RAICH, Lluis - ARDEVOL, Albert - ROVIRA, Carme. The complete conformational free energy landscape of beta-xylose reveals a two-fold catalytic itinerary for beta-xylanases. In CHEMICAL SCIENCE. ISSN 2041-6520, 2015, vol. 6, no. 2, pp. 1167-1177. 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. MATSUO, Koichi - GEKKO, Kunihiko. Vacuum Ultraviolet Electronic Circular Dichroism Study of D-Glucose in Aqueous Solution. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2020, vol. 124, no. 4, pp. 642-651. Dostupné na: https://doi.org/10.1021/acs.jpca.9b09210. FRENCH, Alfred D. Combining Computational Chemistry and Crystallography for a Better Understanding of the Structure of Cellulose. In ADVANCES IN CARBOHYDRATE CHEMISTRY AND BIOCHEMISTRY, VOL 80, 2021, vol. 80, no., pp. 15-93. ISSN 0065-2318. Dostupné na: https://doi.org/10.1016/bs.accb.2021.11.002. 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 2009 Registered in WOS Registered in SCOPUS DOI 10.1016/j.carres.2009.05.019 
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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) 2009 2008 1.960 Q2 0.859 Q1
Number of the records: 1