Items where Author is "Lábas, Anikó "

Lábas, Anikó and Menyhárd, K Dóra and Harvey, Jeremy N and Oláh, Julianna (2018) First principles calculation of the reaction rates for ligand binding to myoglobin: the cases of NO and CO. CHEMISTRY-A EUROPEAN JOURNAL, 24 (20). pp. 5350-5358. ISSN 0947-6539

Lábas, Anikó and Krámos, Balázs and Oláh, Julianna (2017) Combined Docking and Quantum Chemical Study on CYP-mediated Metabolism of Estrogens in Man. CHEMICAL RESEARCH IN TOXICOLOGY, 30 (2). pp. 583-594. ISSN 0893-228X

Bakó, Imre and Lábas, Anikó and Hermansson, Kersti and Bencsura, Ákos and Oláh, Julianna (2017) How can we detect hydrogen bond local cooperativity in liquid water: a simulation study. JOURNAL OF MOLECULAR LIQUIDS, 245. pp. 140-146. ISSN 0167-7322

Lábas, Anikó and Bakó, Imre and Oláh, Julianna (2017) Hydration sphere structure of proteins: a theoretical study. JOURNAL OF MOLECULAR LIQUIDS, 238. pp. 462-469. ISSN 0167-7322

Bakó, Imre and Oláh, Julianna and Lábas, Anikó and Bálint, Szabolcs and Pusztai, László (2017) Water-Formamide Mixtures: Topology of the Hydrogen-Bonded Network. JOURNAL OF MOLECULAR LIQUIDS, 228. pp. 25-31. ISSN 0167-7322

Gráczer, Éva Laura and Szimler, Tamás and Garamszegi, Anita and Konarev, Petr V. and Lábas, Anikó and Oláh, Julianna and Palló, Anna and Závodszky, Péter and Kazinczyné Vas, Mária (2016) Dual Role of the Active Site Residues of Thermus thermophilus 3-Isopropylmalate Dehydrogenase: Chemical Catalysis and Domain Closure. BIOCHEMISTRY, 55 (3). pp. 560-574. ISSN 0006-2960

Lábas, Anikó and Krámos, Balázs and Bakó, Imre and Oláh, Julianna (2015) Accurate modeling of cation–π interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complex. STRUCTURAL CHEMISTRY. pp. 1-13. ISSN 1040-0400

Marton, Lívia and Nagy, Gergely N. and Ozohanics, Olivér and Lábas, Anikó and Krámos, Balázs and Oláh, Julianna and Vékey, Károly and Vértessy, Beáta G. (2015) Molecular Mechanism for the Thermo-Sensitive Phenotype of CHO-MT58 Cell Line Harbouring a Mutant CTP : Phosphocholine Cytidylyltransferase. PLOS ONE, 10 (6). e0129632. ISSN 1932-6203

Lábas, Anikó and Szabó, Éva and Mones, Letif and Fuxreiter, Mónika (2013) Optimization of reorganization energy drives evolution of the designed Kemp eliminase KE07. Biochimica et Biophysica Acta, 1834 (5). pp. 908-917. ISSN 1570-9639