@article{MTMT:33179219,
	title = {Computational Elucidation of the Solvent-Dependent Addition of 4-Hydroxy-2-nonenal (HNE) to Cysteine and Cysteinate Residues},
	url = {https://m2.mtmt.hu/api/publication/33179219},
	author = {Olasz, Balázs and Fiser, Béla and Szőri, Milán and Viskolcz, Béla and Owen, Michael Christopher},
	doi = {10.1021/acs.joc.2c01487},
	journal-iso = {J ORG CHEM},
	journal = {JOURNAL OF ORGANIC CHEMISTRY},
	volume = {87},
	unique-id = {33179219},
	issn = {0022-3263},
	abstract = {The lipid peroxidation end product, 4-hydroxy-2-nonenal (HNE), is a secondary mediator of oxidative stress due to its strong ability to form adducts to the side chains of lysine, histidine, and cysteine residues (Cys) at increasing reactivities. This reaction can take place in various cellular environments and may be dependent on solvent. Moreover, approximately 10% of cysteine residues within the cells exist as the negatively charged cysteinate, which may also have a distinct reactivity toward HNE. In this study, quantum chemical calculations are used to investigate the reactivity of HNE toward Cys and cysteinate in three distinct solvent environments to mimic the aqueous, polar, and hydrophobic regions within the cell. Water enhances the reactivity of HNE to cysteine compared to that of the polar and hydrophobic solvents, and the reactivity of HNE is further augmented when Cys is first ionized to cysteinate. This is also confirmed by the transition state rate constant calculations. This study reveals the role of solvent polarity in these reactions and how cysteinate can account for the seemingly high reactivity of HNE toward Cys compared to other amino acid residues and demonstrates how a strong nucleophile can enhance the reactivity of an antioxidant analogue of the Cys residue.},
	year = {2022},
	eissn = {1520-6904},
	pages = {12909-12920},
	orcid-numbers = {Olasz, Balázs/0000-0003-4132-0054; Fiser, Béla/0000-0003-0603-4626; Szőri, Milán/0000-0003-4895-0999}
}

@mastersthesis{MTMT:31391546,
	title = {Theoretical investigation of the dynamics and microhydration of the F‾ + CH3I Sn2 and proton-transfer reactions [A F‾ + CH3I Sn2 és proton-transzfer reakciók dinamikájának és mikrohidratációjának elméleti vizsgálata]},
	url = {https://m2.mtmt.hu/api/publication/31391546},
	author = {Olasz, Balázs},
	doi = {10.14232/phd.10205},
	publisher = {SZTE},
	unique-id = {31391546},
	year = {2020},
	orcid-numbers = {Olasz, Balázs/0000-0003-4132-0054}
}

@article{MTMT:31292867,
	title = {Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and S N 2 potential energy surfaces},
	url = {https://m2.mtmt.hu/api/publication/31292867},
	author = {Czakó, Gábor and Győri, Tibor and Olasz, Balázs and Papp, Dóra and Szabó, István and Tajti, Viktor and Tasi, Domonkos Attila},
	doi = {10.1039/c9cp04944d},
	journal-iso = {PHYS CHEM CHEM PHYS},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {22},
	unique-id = {31292867},
	issn = {1463-9076},
	year = {2020},
	eissn = {1463-9084},
	pages = {4298-4312},
	orcid-numbers = {Czakó, Gábor/0000-0001-5136-4777; Győri, Tibor/0000-0002-4078-7624; Olasz, Balázs/0000-0003-4132-0054; Szabó, István/0000-0002-3700-3614; Tajti, Viktor/0000-0001-8007-3012; Tasi, Domonkos Attila/0000-0002-9751-0802}
}

@article{MTMT:30436878,
	title = {Uncovering the role of the stationary points in the dynamics of the F- + CH3I reaction},
	url = {https://m2.mtmt.hu/api/publication/30436878},
	author = {Olasz, Balázs and Czakó, Gábor},
	doi = {10.1039/c8cp06207b},
	journal-iso = {PHYS CHEM CHEM PHYS},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {21},
	unique-id = {30436878},
	issn = {1463-9076},
	year = {2019},
	eissn = {1463-9084},
	pages = {1578-1586},
	orcid-numbers = {Olasz, Balázs/0000-0003-4132-0054; Czakó, Gábor/0000-0001-5136-4777}
}

@article{MTMT:30436830,
	title = {High-Level-Optimized Stationary Points for the F-(H2O) + CH3I System: Proposing a New Water-Induced Double-Inversion Pathway},
	url = {https://m2.mtmt.hu/api/publication/30436830},
	author = {Olasz, Balázs and Czakó, Gábor},
	doi = {10.1021/acs.jpca.8b10630},
	journal-iso = {J PHYS CHEM A},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {123},
	unique-id = {30436830},
	issn = {1089-5639},
	abstract = {We report 29 stationary points for the F-(H2O) + CH3I reaction obtained by using the high-level explicitly correlated CCSD(T)-F12b method with the aug-cc-pVDZ basis set for the determination of the benchmark structures and frequencies and the aug-cc-pVQZ basis for energy computations. The stationary points characterize the monohydrated F-- and OH--induced Walden-inversion pathways and, for the first time, the front-side attack and F--induced double-inversion mechanisms leading to CH3F with retention as well as the novel H2O-induced double inversion retention pathway producing CH3OH. Hydration effectively increases the relative energies of the stationary points, but the monohydrated inversion pathways are still barrierless, whereas the front-side attack and double-inversion barrier heights are around 30 and 20 kcal/mol, respectively.},
	year = {2019},
	eissn = {1520-5215},
	pages = {454-462},
	orcid-numbers = {Olasz, Balázs/0000-0003-4132-0054; Czakó, Gábor/0000-0001-5136-4777}
}

@article{MTMT:30435440,
	title = {Mode-Specific Quasiclassical Dynamics of the F – + CH 3 I S N 2 and Proton-Transfer Reactions},
	url = {https://m2.mtmt.hu/api/publication/30435440},
	author = {Olasz, Balázs and Czakó, Gábor},
	doi = {10.1021/acs.jpca.8b08286},
	journal-iso = {J PHYS CHEM A},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {122},
	unique-id = {30435440},
	issn = {1089-5639},
	year = {2018},
	eissn = {1520-5215},
	pages = {8143-8151},
	orcid-numbers = {Olasz, Balázs/0000-0003-4132-0054; Czakó, Gábor/0000-0001-5136-4777}
}

@article{MTMT:3406699,
	title = {Stretching vibration is a spectator in nucleophilic substitution},
	url = {https://m2.mtmt.hu/api/publication/3406699},
	author = {Martin, Stei and Eduardo, Carrascosa and Alexander, Dörfler and Jennifer, Meyer and Olasz, Balázs and Czakó, Gábor and Anyang, Li and Hua, Guo and Roland, Wester},
	doi = {10.1126/sciadv.aas9544},
	journal-iso = {SCI ADV},
	journal = {SCIENCE ADVANCES},
	volume = {4},
	unique-id = {3406699},
	issn = {2375-2548},
	year = {2018},
	eissn = {2375-2548},
	orcid-numbers = {Olasz, Balázs/0000-0003-4132-0054; Czakó, Gábor/0000-0001-5136-4777}
}

@article{MTMT:3363941,
	title = {Effects of the Level of Electronic Structure Theory on the Dynamics of the F- + CH3I Reaction},
	url = {https://m2.mtmt.hu/api/publication/3363941},
	author = {Győri, Tibor and Olasz, Balázs and Paragi, Gábor and Czakó, Gábor},
	doi = {10.1021/acs.jpca.8b00770},
	journal-iso = {J PHYS CHEM A},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {122},
	unique-id = {3363941},
	issn = {1089-5639},
	year = {2018},
	eissn = {1520-5215},
	pages = {3353-3364},
	orcid-numbers = {Győri, Tibor/0000-0002-4078-7624; Olasz, Balázs/0000-0003-4132-0054; Paragi, Gábor/0000-0001-5408-1748; Czakó, Gábor/0000-0001-5136-4777}
}

@article{MTMT:3262945,
	title = {Deciphering Front-Side Complex Formation in S(N)2 Reactions via Dynamics Mapping},
	url = {https://m2.mtmt.hu/api/publication/3262945},
	author = {Szabó, István and Olasz, Balázs and Czakó, Gábor},
	doi = {10.1021/acs.jpclett.7b01253},
	journal-iso = {J PHYS CHEM LETT},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
	volume = {8},
	unique-id = {3262945},
	issn = {1948-7185},
	abstract = {Due to their importance in organic chemistry, the atomistic understanding of bimolecular nucleophilic substitution (S(N)2) reactions shows exponentially growing interest. In this publication, the effect of front-side complex (FSC) formation is uncovered via quasi-classical trajectory computations combined with a novel analysis method called trajectory orthogonal projection (TOP). For both F- + CH3Y [Y = Cl,I] reactions, the lifetime distributions of the F-center dot center dot center dot YCH3 front-side complex revealed weakly trapped nucleophiles (F-). However, only the F- + CH3I reaction features strongly trapped nucleophiles in the front-side region of the prereaction well. Interestingly, both back-side and front-side attack show propensity to long-lived FSC formation. Spatial distributions of the nucleophile demonstrate more prominent FSC formation in case of the F- + CH3I reaction compared to F- + CH3Cl. The presence of front-side intermediates and the broad spatial distribution in the back-side region may explain the indirect nature of the F- + CH3I reaction.},
	year = {2017},
	pages = {2917-2923},
	orcid-numbers = {Szabó, István/0000-0002-3700-3614; Olasz, Balázs/0000-0003-4132-0054; Czakó, Gábor/0000-0001-5136-4777}
}

@article{MTMT:3188572,
	title = {High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions},
	url = {https://m2.mtmt.hu/api/publication/3188572},
	author = {Olasz, Balázs and Szabó, István and Czakó, Gábor},
	doi = {10.1039/C7SC00033B},
	journal-iso = {CHEM SCI},
	journal = {CHEMICAL SCIENCE},
	volume = {8},
	unique-id = {3188572},
	issn = {2041-6520},
	year = {2017},
	eissn = {2041-6539},
	pages = {3164-3170},
	orcid-numbers = {Olasz, Balázs/0000-0003-4132-0054; Czakó, Gábor/0000-0001-5136-4777}
}