Pregled po projektu: Broenstedove i Lewisove kiseline i baze u kemiji i biokemiji (MB: MZOS-098-0982933-2932)
Pronađeno 112 radova
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1.Kržan, Mojca; Vianello, Robert; Maršavelski, Aleksandra; Repič, Matej; Zakšek, Maja; Kotnik, Kristina; Fijan, Estera; Mavri, JanezThe Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands // PLoS One, 11 (2016), e0154002-e0154002 doi:10.1371/journal.pone.0154002 (međunarodna recenzija, članak, znanstveni)
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2.Mavri, Janez; Matute, Ricardo; Chu, Zhen; Vianello, RobertPath Integral Simulation of the H/D Kinetic Isotope Effect in Monoamine Oxidase B Catalyzed Decomposition of Dopamine // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 120 (2016), 14; 3488-3492 doi:10.1021/acs.jpcb.6b00894 (međunarodna recenzija, članak, znanstveni)
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3.Picek, Igor; Vianello, Robert; Šket, Primož; Plavec, Janez; Foretić, BlaženkaTandem β-Elimination/hetero-Michael Addition Rearrangement of the N-Alkylated Pyridinium Oxime to O-Alkylated Pyridine Oxime Ether : An Experimental and Computational Study // Journal of organic chemistry, 80 (2015), 4; 2165-2173 doi:10.1021/jo5026755 (međunarodna recenzija, članak, znanstveni)
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4.Pirc, Gordana; Stare, Jernej; Mavri, Janez; Vianello, RobertHydrogen bond dynamics of histamine monocation in aqueous solution: how geometric arameters influence the hydrogen bond strength // Croatica chemica acta, 87 (2014), 4; 397-405 doi:10.5562/cca2512 (međunarodna recenzija, članak, znanstveni)
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5.Vianello, RobertComputational Insight into the Catalytic Activity of Monoamine Oxidase for Targeting Neurological Diseases // 6th EuCheMS Organic Division Young Investigators Workshop
Larnaca, 2014. (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni) -
6.Ines DespotovićMetal Cation Complexes with Tetrapyridine Macrocyclic Ligands - DFT Calculations // WATOC 2014: 10th Congress of the World Association of Theoretical and Computational Chemists
Santiago, 2014. (poster, međunarodna recenzija, sažetak, ostalo) -
7.Ines DespotovićPowerful Trident Scavengers for Some Alkali and Alkaline Earth Metal Cations // ISMEC 2014: International Symposium on Metal Complexes / Raffaela Biesuz and Enrique Garcia - Espana (ur.).
Pavia, 2014. str. 138-139 (poster, međunarodna recenzija, sažetak, znanstveni) -
8.Repič, Matej; Vianello, Robert; Purg, Miha; Duarte, Fernanda; Bauer, Paul; Kamerlin, Shina C. L.; Mavri, JanezEmpirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine // Proteins, 82 (2014), 12; 3347-3355 doi:10.1002/prot.24690 (međunarodna recenzija, članak, znanstveni)
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9.Despotović, Ines; Vianello, RobertEngineering exceptionally strong oxygen superbases with 1, 8-diazanaphthalene di-N-oxides // Chemical communications, 50 (2014), 75; 10941-10944 doi:10.1039/C4CC05125D (međunarodna recenzija, članak, znanstveni)
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10.Curpan, Ramona; Avram, Sorin; Vianello, Robert; Bologa, CristianExploring the biological promiscuity of high- throughput screening hits through DFT calculations // Bioorganic & medicinal chemistry, 22 (2014), 8; 2461-2461 doi:10.1016/j.bmc.2014.02.055 (međunarodna recenzija, članak, znanstveni)
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11.Repič, Matej; Purg, Miha; Vianello, Robert; Mavri, JanezExamining electrostatic preorganization in monoamine oxidases A and B by structural comparison and pKa calculations // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 118 (2014), 16; 4326-4332 doi:10.1021/jp500795p (međunarodna recenzija, članak, znanstveni)
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12.Vianello, RobertWhen soft is better than hard: flexible methylene group as a useful linker in designing neutral organic superbases // 23. hrvatski skup kemičara i kemijskih inženjera : knjiga sažetaka = 23. Croatian meeting of chemists and chemical engineers : book of abstracts / Hadžiev, Andrea ; Blažeković, Zdenko (ur.).
Zagreb: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2013. str. 44-44 (predavanje, međunarodna recenzija, sažetak, znanstveni) -
13.Vianello, RobertHow are biogenic amines metabolized by monoamine oxidases? // Summer School: From Computational Enzymology towards Molecular Docking
Ljubljana, Slovenija, 2013. (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni) -
14.Vianello, RobertComputational insight into the catalytic activity and irreversible inhibition of monoamine oxidase for targeting neurological diseases // 12th National Conference on Biophysics
Iaşi, Rumunjska, 2013. (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni) -
15.Vianello, RobertRecent progress in understanding the catalytic activity of monoamine oxidases // Interdisciplinary Chemical Approaches for Neuropathology
Valletta, Malta, 2013. (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni) -
16.Vianello, RobertComputational analysis of the catalytic activity and irreversible inhibition of monoamine oxidase for targeting neurological diseases // 6th Central European Conference – Chemistry towards Biology
Trst, Italija, 2013. (plenarno, međunarodna recenzija, sažetak, znanstveni) -
17.Šumanovac Ramljak, Tatjana; Despotović, Ines; Bertoša, Branimir; Mlinarić-Majerski, KataSynthesis and alkali metal complexation studies of novel cage-functionalized cryptands // Tetrahedron, 69 (2013), 49; 10610-10620 doi:10.1016/j.tet.2013.10.039 (međunarodna recenzija, članak, znanstveni)
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18.Despotović, Ines; Radić, Nena; Vianello, RobertRing Strain and Other Factors Governing the Basicity of Nitrogen Heterocycles - An Interpretation by Triadic Analysis // Book of Abstracts of XIV European Symposium on Organic Reactivity
Prag, Češka Republika, 2013. str. 80-80 (poster, sažetak, znanstveni) -
19.Despotović, Ines; Maksić, Zvonimir B,Azacalix[3](2, 6)pyridine Derivatives are Powerful Trident Scavengers for some Alkali and Alkaline Earth Metal Cations // 8th International Symposium on Macrocyclic and Supramolecular Chemistry (ISMSC-8)
Arlington (VA), Sjedinjene Američke Države, 2013. (poster, sažetak, znanstveni) -
20.Despotović, Ines; Maksić, Zvonimir B.Metal Cation Complexation by Polypyridine Macrocyclic Compounds // XXIII Croatian Meeting of Chemists and Chemical Engineers / Hadžiev, Andrea ; Blažeković, Zdenko (ur.).
Zagreb, 2013. str. 176-176 (poster, sažetak, znanstveni) -
21.Pavlin, Matic; Mavri, Janez; Repič, Matej; Vianello, RobertQuantum-chemical approach to determining the high potency of clorgyline as an irreversible acetylenic monoamine oxidase inhibitor // Journal of neural transmission, 120 (2013), 6; 875-882 doi:10.1007/s00702-013-1016-y (međunarodna recenzija, članak, znanstveni)
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22.Antol, IvanaPhotodeactivation paths in norbornadiene // Journal of computational chemistry, 34 (2013), 17; 1439-1445 doi:10.1002/jcc.23270 (međunarodna recenzija, članak, znanstveni)
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23.Glušič, Martina; Stare, Jernej; Grdadolnik, Jože; Vianello, RobertBinding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study // Journal of inorganic biochemistry, 119 (2013), 90-94 doi:10.1016/j.jinorgbio.2012.11.004 (međunarodna recenzija, članak, znanstveni)
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24.Vianello, RobertComputational study of vibrational properties of histamine monocation: from aqueous solution to receptors // Institut Jožef Stefan
Ljubljana, Slovenija, 2012. (pozvano predavanje, sažetak, znanstveni) -
25.Vianello, RobertComputational insight into the catalytic activity and the inhibition of monoamine oxidase B // 15th Amine Oxidase Conference
Toulouse, Francuska, 2012. (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni) -
26.Despotović, InesMetal Cation Complexation by Macrocyclic Compounds Containing Four Pyridine Subunits - a DFT Study // ICPOC 21: Book of Abstracts / Williams, I. ; Butts, C. ; Buurma, M. ; Croft, A. (ur.).
Cambridge: The Royal Society of Chemistry, 2012. str. 113-113 (poster, sažetak, znanstveni) -
27.Radić, Nena; Maksić, Zvonimir B.Basicity of neutral organic superbases with vinamidine structure in gas phase and acetonitrile : a density functional theory study // Journal of physical organic chemistry, 25 (2012), 12; 1168-1176 doi:10.1002/poc.2980 (međunarodna recenzija, članak, znanstveni)
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28.Radić, Nena; Despotović, Ines; Vianello, RobertRing Strain and Other Factors Governing the Basicity of Nitrogen Heterocycles - An Interpretation by Triadic Analysis // Croatica chemica acta, 85 (2012), 4; 495-504 doi:10.5562/cca2121 (međunarodna recenzija, članak, znanstveni)
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29.Vianello, Robert; Repič, Matej; Mavri, JanezHow are Biogenic Amines Metabolized by Monoamine Oxidases? // European journal of organic chemistry, 2012 (2012), 36; 7057-7065 doi:10.1002/ejoc.201201122 (međunarodna recenzija, članak, znanstveni)
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30.Vianello, Robert10 najznačajnijih molekula 20. stoljeća // Festival znanosti 2012
Rijeka, Hrvatska, 2012. (predavanje, domaća recenzija, sažetak, znanstveni) -
31.Maksić, Zvonimir; Kovačević, Borislav; Vianello, RobertAdvances in Determining the Absolute Proton Affinities of Neutral Organic Molecules in the Gas Phase and Their Interpretation : A Theoretical Account // Chemical reviews, 112 (2012), 10; 5240-5270 doi:10.1021/cr100458v (međunarodna recenzija, članak, znanstveni)
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32.Borštnar, Rok; Repič, Matej; Kamerlin, Shina Caroline Lynn; Vianello, Robert; Mavri, JanezComputational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B // Journal of chemical theory and computation, 8 (2012), 10; 3864-3870 doi:10.1021/ct300119u (međunarodna recenzija, članak, znanstveni)
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33.Radić, Nena; Maksić, Zvonimir B.Basicity of Neutral Organic Superbases with Vinamidine Structure in the Gas Phase and Acetonitrile – A DFT Study // Book of Abstracts of Theory and Applications of Computational Chemistry / Clementi, Enrico (ur.).
Varese, 2012. (poster, sažetak, znanstveni) -
34.Vianello, Robert; Mavri, JanezMicrosolvation of the histamine monocation in aqueous solution : the effect on structure, hydrogen bonding ability and vibrational spectrum // New journal of chemistry, 36 (2012), 954-962 doi:10.1039/C2NJ20877F (međunarodna recenzija, članak, znanstveni)
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35.Despotović, Ines; Maksić, Zvonimir B.The high affinity of azacalix[3](2, 6)pyridine derivatives for Be2+ cations—a DFT study // Tetrahedron letters, 52 (2011), 47; 6263-6266 doi:10.1016/j.tetlet.2011.09.078 (međunarodna recenzija, članak, znanstveni)
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36.Vianello, Robert; Mavri, JanezHydrogen Bond Dynamics and Computational Vibrational Spectroscopy in Aqueous Solution: The Case Study of Histamine Monocation // XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), Kanazawa, Japan
Kanazawa, Japan, 2011. (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni) -
37.Vianello, Robert; Mavri, JanezHydrogen Bond Dynamics and Computational Vibrational Spectroscopy in Aqueous Solution: The Case Study of Histamine Monocation // Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists / Yáñez, Manuel ; Mó, Otilia (ur.). - Santiago de Compostela
Santiago de Compostela, Španjolska, 2011. (predavanje, međunarodna recenzija, sažetak, znanstveni) -
38.Dörr, Felipe A.; Kovačević, Borislav; Maksić, Zvonimir B.; Pinto, Ernani; Volmer, Dietrich A.Intriguing Differences in the Gas-Phase Dissociation Behavior of Protonated and Deprotonated Gonyautoxin Epimers // Journal of the American Society for Mass Spectrometry, 22 (2011), 11; 2011-2020 doi:10.1007/s13361-011-0223-8 (međunarodna recenzija, članak, znanstveni)
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39.Borštnar, Rok; Repič, Matej; Kržan, Mojca; Mavri, Janez; Vianello, RobertIrreversible Inhibition of Monoamine Oxidase B by the Antiparkinsonian Medicines Rasagiline and Selegiline: A Computational Study // European journal of organic chemistry, 2011 (2011), 32; 6419-6433 doi:10.1002/ejoc.201100873 (međunarodna recenzija, članak, znanstveni)
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40.Glasovac, Zoran; Eckert-Maksić, Mirjana; Maksić, Zvonimir B.Influence of different dielectric continuum solvent models on the accuracy of pKa Values // The 13th European Symposium on Organic Reactivity - Book of Abstracts / Burk, Peeter (ur.).
Tartu: 978-9985-4-0670-0, 2011. (poster, međunarodna recenzija, sažetak, znanstveni) -
41.Vianello, RobertProtonation of Azines and Purines as a Model for the Electrophilic Aromatic Substitution – Rationalization by Triadic Formula // Acta chimica Slovenica, 58 (2011), 3; 509-520 (međunarodna recenzija, članak, znanstveni)
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42.Peran, Nena; Maksić, Zvonimir BBasicity of Organic Superbases with Vinamidine Structure in Gas Phase and Acetonitrile – A DFT Study // Book of Abstracts of The 13^th European Symposium on Organic Reactivity / Peeter Burk (ur.).
Tartu: Hoobeks OÜ, 2011. (poster, sažetak, znanstveni) -
43.Peran, Nena; Despotović, Ines; Maksić, Zvonimir BPolycyano Derivatives of Some Cyclic and Polycyclic Hydrocarbons Provide Stable Anions and Dianions - A Density Functional Study // Poster sesion I of the Ninth triennial congress of the World Association of Theoretical and Computational Chemists
Santiago de Compostela, 2011. str. 154-154 (poster, sažetak, znanstveni) -
44.Pavošević, Fabijan; Eckert-Maksić, Mirjana; Maksić, Zvonimir B.Bond-stretch isomerism in 1, 3-disilabicyclo[1.1.0]butane by the computational chemistry approach // Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists / Yáñez, Manuel ; Mó, Otilia (ur.).
Santiago de Compostela, 2011. (poster, međunarodna recenzija, sažetak, znanstveni) -
45.Antol, Ivana; Eckert-Maksić, Mirjana; Maksić, Zvonimir B.The influence of multiple fluorination on alleged valence isomerisation of [2.2.2]propellanes // Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists / Yáñez, Manuel ; Mó, Otilia (ur.).
Santiago de Compostela, 2011. str. PI-173 (poster, međunarodna recenzija, sažetak, znanstveni) -
46.Peran, Nena; Maksić, Zvonimir B.Polycyclic croissant-like organic compounds are powerful superbases in the gas phase and acetonitrile—a DFT study // Chemical communications, 47 (2011), 4; 1327-1329 doi:10.1039/C0CC03386C (međunarodna recenzija, članak, znanstveni)
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47.Peran, Nena; Despotović, Ines; Maksić, Zvonimir B.Polycyano Derivatives of Some Cyclic and Polycyclic Hydrocarbons Provide Stable Anions and Dianions - A Density Functional Study // Book of abstracts of the European Winter School on Physical Organic Chemistry / Licini, Giulia ; Scrimin, Paolo ; Zonta, Cristiano ; Mancin, Fabrizio, Prins, Leonard (ur.).
Padova: Cooperativa Libraria Editrice Università di Padova (CLEUP), 2011. (poster, međunarodna recenzija, sažetak, znanstveni) -
48.Vianello, RobertIz laboratorija Marie Sklodowske Curie za svjetliju budućnost čovječanstva // Festival znanosti 2011
Rijeka, 2011. (pozvano predavanje, sažetak, stručni) -
49.Stare, Jernej; Mavri, Janez; Grdadolnik, Joze; Zidar, Jernej; Maksić, Zvonimir; Vianello, RobertHydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car-Parrinello Molecular Dynamics and Vibrational Spectroscopy Study // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 115 (2011), 19; 5999-6010 doi:10.1021/jp111175e (međunarodna recenzija, članak, znanstveni)
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50.Peran, NenaRačunalno istraživanje kiselinsko-baznih svojstava alfa-aminokiselina u vodenim otopinama, 2010., doktorska disertacija, Prirodoslovno-matematički fakultet, Zagreb
