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: 64, independent:
27) 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: 37, independent:
27) 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. november 11.