Alkalmazott Kvantumkémia és Molekuladinamika Műhely

Válogatott közlemények


Mándi Attila:

P. Sun, D. X. Xu, A. Mándi, T. Kurtán, T. J. Li, B. Schulz, W. Zhang: Structure, Absolute Configuration, and Conformational Study of 12-Membered Macrolides from the Fungus Dendrodochium sp. Associated with the Sea Cucumber Holothuria nobilis Selenka, J. Org.  Chem. 2013, 78, 7030-7047. IF: 4.638 (Citations: 53, independent: 22) link

Y. Ye, A. Minami, A. Mándi, C. Liu, T. Taniguchi, T. Kuzuyama, K. Monde, K. Gomi, H. Oikawa: Genome mining for sesterterpenes using bifunctional terpene synthases reveals a unified intermediate of di/sesterterpenes, J. Am. Chem. Soc. 2015, 137, 11846-11853. IF: 13.038 (Citations: 26, independent: 18) link

A. Mándi, M. M. M. Swamy, T. Taniguchi, M. Anetai, K. Monde: Reducing Molecular Flexibility by Cyclization for Elucidation of Absolute Configuration by CD Calculations: Daurichromenic Acid, Chirality 2016, 28, 453-459. IF: 2.025 (Citations: 5, independent: 1) link


Purgel Mihály:

M. Purgel, Zs. Baranyai, A. de Blas, T. Rodriguez-Blas, I. Bányai, C. Platas-Iglesias, I. Tóth: An NMR and DFT Investigation on the Conformational Properties of Lanthanide(III) 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetate Analogues Containing Methylenephosphonate Pendant Arms, Inorg. Chem. 2010, 49, 4370-4382. link

K. Voronova, M. Purgel, A. Udvardy, A. Cs. Bényei, Á. Kathó, F. Joó: Hydrogenation and Redox Isomerization of Allylic Alcohols Catalyzed by a New Water-Soluble Pd-Tetrahydrosalen Complex, Organomet. 2013, 32, 4391-4401. link

L. Nagy, Á. Kuki, Gy. Deák, M. Purgel, Á. Vékony, M. Zsuga, S. Kéki: Gas-Phase Interaction of Anions with Polyisobutylenes: Collision Induced Dissociation Study and Quantum Chemical Modeling, J. Phys. Chem. B 2016, 120, 9195-9203. link


Fehér Krisztina:

O. Van der Poorten,# K. Fehér,# K. Buysse, D. Feytens, I. Zoi, S. D. Schwartz, J. C. Martins, D. Tourwé, M. Cai, V. J. Hruby, S. Ballet: Azepinone-Containing Tetrapeptide Analogues of Melanotropin Lead to Selective hMC4R Agonists and hMC5R Antagonist, ACS Med. Chem. Lett. 2015, 6, 192-197. link #: osztott első szerző

A. Bartok,
# K. Fehér,# A. Bodor, K. Rákosi, G. K. Tóth, K. E. Kövér, Gy. Panyi, Z. Varga: An engineered scorpion toxin analogue with improved Kv1.3 selectivity displays reduced conformational flexibility, Sci. Rep. 2015, 5, 18397. link #: osztott első szerző

K. Fehér,
# I. Timári,# K. Rákosi, J. Szolomájer, T. Z. Illyés, A. Bartok, Z. Varga, Gy. Panyi, G. K. Tóth, K. E. Kövér: Probing pattern and dynamics of disulfide bridges using synthesis and NMR of an ion channel blocker peptide toxin with multiple diselenide bonds, Chem. Sci. 2016, 7, 2666-2673. link #: osztott első szerző


Fehér Péter Pál:

P. P. Fehér, M. Purgel, F. Joó: Performance of exchange-correlation functionals on describing ground state geometries and excitations of Alizarin Red S: Effect of complexation and degree of deprotonation, Comput. Theor. Chem. 2014, 1045, 113-122. link

M. Nagy, D. Rácz, S. L. Kovács, L. Lázár, P. P. Fehér, M. Purgel, M. Zsuga, S. Kéki: New blue light-emitting isocyanobiphenyl based fluorophores: Their solvatochromic and biolabeling properties, J. Photochem. Photobiol. A 2016, 318, 124-134. link

M. Nagy, D. Rácz, Zs. L. Nagy, T. Nagy, P. P. Fehér, M. Purgel, M. Zsuga, S. Kéki: An acrylated isocyanonaphthalene based solvatochromic click reagent: Optical and biolabeling properties and quantum chemical modeling, Dyes Pigments 2016, 133, 445-457. link


Debrecen, 2017. május 21.