Performance of the general amber force field in modeling aqueous POPC membrane bilayers

Balázs Jójárt, Tamás A. Martinek

Journal of Computational Chemistry

The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs

Ákos Tarcsay, Gábor Paragi, Márton Vass, +3

Journal of Chemical Information and Modeling

Drug TargetEngineeringMolecular BiologyComputational ChemistryMolecular Dynamics +18

Structural features of human DJ-1 in distinct Cys106 oxidative states and their relevance to its loss of function in disease

Róbert Kiss, Max Zhu, Balázs Jójárt, +7

Biochimica et Biophysica Acta (BBA) - General Subjects

Structural FeaturesBiochemistryNatural SciencesMolecular BiologyDegenerative Pathology +7

Mixed Micelles of Sodium Cholate and Sodium Dodecylsulphate 1:1 Binary Mixture at Different Temperatures – Experimental and Theoretical Investigations

Balázs Jójárt, Mihalj Poša, Béla Fiser, +3

PLoS ONE

Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

Béla Fiser, Balázs Jójárt, Imre G. Csizmadia, +1

PLoS ONE

Theoretical StudyRadical RecognitionBiochemistryMedicineNatural Sciences +13

Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory

Zoltán Mucsi, Gregory A. Chass, Péter Ábrányi‐Balogh, +5

Physical Chemistry Chemical Physics

Protein ChemistryInelastic NeutronsBiochemistryPenicillin ChangesProtein Folding +13

Antioxidant Potential of Glutathione: A Theoretical Study

Béla Fiser, Milán Szöri, Balázs Jójárt, +3

The Journal of Physical Chemistry B

Lipid PeroxidationComputational ChemistryChemistryRedox BiologyPolyphenolics +14

Beyond Chelation: EDTA Tightly Binds Taq DNA Polymerase, MutT and dUTPase and Directly Inhibits dNTPase Activity

Anna Lopata, Balázs Jójárt, Éva Viola Surányi, +7

Biomolecules

Different DutpasesTranscriptional RegulationBiochemistryNucleotide Hydrolase DutpaseProtein Folding +13

Properties of the Liquid–Vapor Interface of Acetone–Water Mixtures. A Computer Simulation and ITIM Analysis Study

Balázs Fábián, Balázs Jójárt, George Horvai, +1

The Journal of Physical Chemistry C

A Computer SimulationEngineeringLiquid-liquid FlowChemistryAcetone–water Mixtures +17

Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean?

Milán Szöri, Balázs Jójárt, Róbert Izsák, +3

Physical Chemistry Chemical Physics

Prebiotic OceanBiomolecule Building BlocksBiochemistrySimplest Amino AcidBioenergetics +12