I. Gerothanassis

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Recognition pliability is coupled to structural heterogeneity: a calmodulin intrinsically disordered binding region complex.

M. Babu, G. Harauz, C. Luchinat, 2012, Structure.

Unexpected enzyme-catalyzed regioselective acylation of flavonoid aglycones and rapid product screening.

H. Stamatis, A. Tzakos, I. Gerothanassis, 2012, Organic & biomolecular chemistry.

DFT Calculations of 1H- and 13C-NMR Chemical Shifts of Geometric Isomers of Conjugated Linoleic Acid (18:2 ω-7) and Model Compounds in Solution

I. Gerothanassis, Alexandra Primikyri, Themistoklis Venianakis, 2020, Molecules.

NMR and Computational Studies as Analytical and High-Resolution Structural Tool for Complex Hydroperoxides and Diastereomeric Endo-Hydroperoxides of Fatty Acids in Solution-Exemplified by Methyl Linolenate

M. Choudhary, I. Gerothanassis, M. Siskos, 2020, Molecules.

Rapid and novel discrimination and quantification of oleanolic and ursolic acids in complex plant extracts using two-dimensional nuclear magnetic resonance spectroscopy-Comparison with HPLC methods.

I. Gerothanassis, V. Kontogianni, V. Exarchou, 2009, Analytica chimica acta.

Investigation of solute-solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts.

A. Tzakos, I. Gerothanassis, M. Siskos, 2013, Organic & biomolecular chemistry.

Oxygen‐17 NMR

I. Gerothanassis, 2011 .

1H ΝΜR chemical shift assignment, structure and conformational elucidation of hypericin with the use of DFT calculations – The challenge of accurate positions of labile hydrogens

M. Choudhary, A. Tzakos, I. Gerothanassis, 2016 .

High Resolution NMR Spectroscopy as a Structural and Analytical Tool for Unsaturated Lipids in Solution

M. Choudhary, I. Gerothanassis, Eleni Alexandri, 2017, Molecules.

Dynamic changes in composition of extracts of natural products as monitored by in situ NMR

A. Tzakos, I. Gerothanassis, P. Charisiadis, 2014, Magnetic resonance in chemistry : MRC.

Application of a steady-state pulse sequence for solvent elimination in 17O NMR

I. Gerothanassis, J. Lauterwein, 1983 .

Contribution of flavonoids to the overall radical scavenging activity of olive (Olea europaea L.) leaf polar extracts.

M. Tsimidou, I. Gerothanassis, V. T. Papoti, 2010, Journal of agricultural and food chemistry.

Multinuclear (13C, 17O, 57Fe) NMR studies of carbonmonoxy heme proteins and synthetic model compounds.

C. Kalodimos, R. Pierattelli, A. Troganis, 2000, Journal of inorganic biochemistry.

13C- and 57Fe-NMR studies of the Fe-C-O unit of heme proteins and synthetic model compounds in solution: comparison with IR vibrational frequencies and X-ray structural data.

C. Kalodimos, G. Hawkes, I. Gerothanassis, 1998, Biospectroscopy.

Antioxidant activities and phenolic composition of extracts from Greek oregano, Greek sage, and summer savory.

M. Tsimidou, D. Boskou, N. Nenadis, 2002, Journal of agricultural and food chemistry.

Determination of Polyphenolic Phytochemicals using Highly Deshielded -OH 1 H-NMR Signals.

A. Tzakos, I. Gerothanassis, P. Charisiadis, 2017, Phytochemical analysis : PCA.

Enriching the biological space of natural products and charting drug metabolites, through real time biotransformation monitoring: The NMR tube bioreactor.

C. Luchinat, M. Fragai, E. Ravera, 2018, Biochimica et biophysica acta. General subjects.

Synthetic methodologies in organic chemistry involving incorporation of [¹⁷O] and [¹⁸O] isotopes.

I. Gerothanassis, Dimitrios Alivertis, V. Theodorou, 2014, Journal of labelled compounds & radiopharmaceuticals.

Domain‐Selective Ligand‐Binding Modes and Atomic Level Pharmacophore Refinement in Angiotensin I Converting Enzyme (ACE) Inhibitors

A. Tzakos, I. Gerothanassis, 2005, Chembiochem : a European journal of chemical biology.

1H NMR Metabolic Fingerprinting to Probe Temporal Postharvest Changes on Qualitative Attributes and Phytochemical Profile of Sweet Cherry Fruit

V. Goulas, A. Lazaridou, Ioannis S. Minas, 2015, Front. Plant Sci..

Simple reference baseline subtraction–90° pulse sequence for acoustic ringing elimination in pulsed fourier transform NMR spectroscopy

I. Gerothanassis, 1986 .

Deconvoluting the Dual Antiplatelet Activity of a Plant Extract.

T. Mavromoustakos, A. Tzakos, I. Gerothanassis, 2016, Journal of agricultural and food chemistry.

Classification, Biotransformation and Antioxidant Activity of Olive Fruit Biophenols: A Review

V. Goulas, I. Gerothanassis, P. Charisiadis, 2012 .

Functional stability of goats' milk yoghurt supplemented with Pistacia atlantica resin extracts and Saccharomyces boulardii

V. Gekas, V. Goulas, I. Gerothanassis, 2020, International Journal of Dairy Technology.

Methods of avoiding the effects of acoustic ringing in pulsed fourier transform nuclear magnetic resonance spectroscopy

I. Gerothanassis, 1987 .

Accurate ab initio calculations of O-HO and O-H(-)O proton chemical shifts: towards elucidation of the nature of the hydrogen bond and prediction of hydrogen bond distances.

A. Tzakos, I. Gerothanassis, M. Siskos, 2015, Organic & biomolecular chemistry.

Exploring the "forgotten"-OH NMR spectral region in natural products.

I. Gerothanassis, P. Charisiadis, A. Troganis, 2010, Chemical communications.

Structure and function of the myelin proteins: current status and perspectives in relation to multiple sclerosis.

Theodore V. Tselios, V. Apostolopoulos, J. Matsoukas, 2005, Current medicinal chemistry.

14N NMR relaxation times of several protein amino acids in aqueous solution--comparison with 17O NMR data and estimation of the relative hydration numbers in the cationic and zwitterionic forms.

C. Tsanaktsidis, I. Gerothanassis, A. Troganis, 2003, Journal of magnetic resonance.

Thermodynamic origin of cis/trans isomers of a proline-containing beta-turn model dipeptide in aqueous solution: a combined variable temperature 1H-NMR, two-dimensional 1H,1H gradient enhanced nuclear Overhauser effect spectroscopy (NOESY), one-dimensional steady-state intermolecular 13C,1H NOE, and

T. Mavromoustakos, G. Hawkes, A. Troganis, 2000, Biopolymers.

Fourier Transform IR and Multinuclear and Multidimensional NMR Spectroscopic Studies of Specific Peptide and Protein-Bound Water Molecules

I. Gerothanassis, 1993 .

Hydration of the Gly2 and Gly3 peptide oxygens of [Leu5]-enkephalin in aqueous solution as revealed by the combined use of 17O-NMR and Fourier-transform infrared spectroscopy.

I. Gerothanassis, B. Vitoux, C. Sakarellos, 1992, European journal of biochemistry.

Multinuclear and Multidimensional NMR of Specific Molecules of Water Bound to Amides, Peptides and Proteins in Solution and Solid States

I. Gerothanassis, 1995 .

Phytochemical composition of “mountain tea” from Sideritis clandestina subsp. clandestina and evaluation of its behavioral and oxidant/antioxidant effects on adult mice

A. Tzakos, I. Gerothanassis, F. Lamari, 2013, European Journal of Nutrition.

Ab initio molecular orbital calculations of solvent clusters of trans-N-methylacetamide: structure, ring cluster formation and out-of-plane deformation

I. Demetropoulos, I. Gerothanassis, C. Vakka, 1996 .

OP-CBIO160301 2710..2712

Michalis D. Mantzaris, Tahsin F. Kellici, A. Likas, 2016 .

NMR Studies of Ligand-Protein Interactions Involving Quadrupolar Nuclei

I. Gerothanassis, 1994 .

Hydrogen-bond stabilization of dioxygen: conformation excitation and autoxidation mechanism in hemoprotein models as revealed by oxygen-17 NMR spectroscopy

M. Momenteau, I. Gerothanassis, B. Loock, 1989 .

Phytochemical profile of Rosmarinus officinalis and Salvia officinalis extracts and correlation to their antioxidant and anti-proliferative activity.

A. Tzakos, I. Gerothanassis, V. Kontogianni, 2013, Food chemistry.

Direct nuclear magnetic resonance identification and quantification of geometric isomers of conjugated linoleic acid in milk lipid fraction without derivatization steps: overcoming sensitivity and resolution barriers.

I. Gerothanassis, C. Tsiafoulis, D. Miltiadou, 2014, Analytica chimica acta.

17O‐nmr studies of the conformational and dynamic properties of enkephalins in aqueous and organic solutions using selectively labeled analogues

I. Gerothanassis, C. Sakarellos, M. Sakarellos-Daitsiotis, 1989, Biopolymers.

A new method for the determination of free l-carnitine in serum samples based on high field single quantum coherence filtering 1H-NMR spectroscopy

E. Bairaktari, I. Gerothanassis, V. Exarchou, 2011, Analytical and bioanalytical chemistry.

Methodology for identification of phenolic acids in complex phenolic mixtures by high-resolution two-dimensional nuclear magnetic resonance. Application to methanolic extracts of two oregano species

M. Tsimidou, D. Boskou, A. Troganis, 1998 .

NMR Spectroscopy, Heteronuclei, O, S, Se, Te☆

I. Gerothanassis, 2017 .

The fleeting existence of the classical vinyl cation structure

I. Gerothanassis, M. Siskos, Panayiotis C Varras, 2020, Molecular Physics.

Novel determination of the total phenolic content in crude plant extracts by the use of 1H NMR of the -OH spectral region.

I. Gerothanassis, P. Charisiadis, V. Kontogianni, 2011, Analytica chimica acta.

High Nuclearity ZnII /MeCO2- /(C5 NH4 )2 CO22- Clusters by "Depolymerization": Conversion of a Three-Dimensional Coordination Polymer Containing Hexameric Units into Its Constituent Hexanuclear Complex.

A. Terzis, C. Raptopoulou, A. Aliev, 2001, Angewandte Chemie.

The Role of Water in the Deformation of the Amide Bond: Ab Initio Quantum Mechanics Studies

I. Demetropoulos, I. Gerothanassis, C. Vakka, 1995 .

Exploring the oxidation and iron binding profile of a cyclodextrin encapsulated quercetin complex unveiled a controlled complex dissociation through a chemical stimulus.

T. Mavromoustakos, D. Rekkas, R. Sokolová, 2018, Biochimica et biophysica acta. General subjects.

13C shieldings, 18O isotope effects on 13C shieldings, and 57Fe-13C spin couplings of the Fe-C-O unit in superstructured hemoprotein models: Comparison with hemoproteins, C-O vibrational frequencies, and X-ray structural data

C. Kalodimos, M. Momenteau, A. Troganis, 1998 .

On the detection of both carbonyl and hydroxyl oxygens in amino acid derivatives: a 17O NMR reinvestigation

I. Gerothanassis, V. Theodorou, A. Troganis, 2004 .

The (17)O-NMR shielding range and shielding time scale and detection of discrete hydrogen-bonded conformational states in peptides.

I. Gerothanassis, 2001, Biopolymers.

One Dimensional 13C-1H Nuclear Overhauser Effect Experiments in Elucidating Solute-Solvent Interactions of CIS/Trans Isomers of β-Turn Model Peptides

A. Troganis, I. Gerothanassis, C. Sakarellos, 1997 .

Molecular Conformations, Hydrogen Bonding and Hydration State of N-Acetyl-L-Proline-N’- Methylamide: An 17O and 13C NMR Approach

I. Gerothanassis, J. Lauterwein, 1993 .

17O NMR Studies of Hemoproteins and Synthetic Model Compounds in the Solution and Solid States

I. Gerothanassis, 1994 .

Selective 1D TOCSY NMR method for the determination of glutathione in white wine

I. Gerothanassis, V. Kontogianni, C. Tsiafoulis, 2017 .

Selective One-Dimensional Total Correlation Spectroscopy Nuclear Magnetic Resonance Experiments for a Rapid Identification of Minor Components in the Lipid Fraction of Milk and Dairy Products: Toward Spin Chromatography?

Christina D. Papaemmanouil, A. Tzakos, I. Gerothanassis, 2015, Journal of agricultural and food chemistry.

1H NMR determination of hypericin and pseudohypericin in complex natural mixtures by the use of strongly deshielded OH groups.

E. Tatsis, I. Gerothanassis, V. Exarchou, 2008, Analytica chimica acta.

Simultaneous determination of artemisinin and its analogs and flavonoids in Artemisia annua crude extracts with the use of NMR spectroscopy

I. Gerothanassis, Alexandra Primikyri, V. Kontogianni, 2019, Magnetic resonance in chemistry : MRC.

On the molecular basis of H2O/DMSO eutectic mixtures by using phenol compounds as molecular sensors: a combined NMR and DFT study.

I. Gerothanassis, M. Siskos, Panayiotis C Varras, 2021, Physical chemistry chemical physics : PCCP.

Ultrasonic-Assisted Synthesis of Amantadine Derivatives-In Vitro Urease and α-Glucosidase Inhibitory Activities, Mechanistic, and Computational Studies

I. Gerothanassis, Hina Siddiqui, Raheel Ahmad, 2022, Journal of Molecular Structure.

Molecular models of three ω-3 fatty acids based on NMR and DFT calculations of 1H NMR chemical shifts

G. Papamokos, I. Gerothanassis, Alexandra Primikyri, 2021, Journal of Molecular Liquids.

Hydrogen bonding probes of phenol -OH groups.

A. Tzakos, I. Gerothanassis, P. Charisiadis, 2013, Organic & biomolecular chemistry.

Fine-tuning of the diffusion dimension of –OH groups for high resolution DOSY NMR applications in crude enzymatic transformations and mixtures of organic compounds

H. Stamatis, A. Tzakos, I. Gerothanassis, 2012 .

Olive leaf extracts are a natural source of advanced glycation end product inhibitors.

A. Tzakos, I. Gerothanassis, F. Lamari, 2013, Journal of medicinal food.

17O NMR and FTIR Studies of Haemoproteins and Synthetic Model Compounds in Solution and in the Solid State

M. Momenteau, I. Gerothanassis, 1993 .

Phenolic compounds and antioxidant activity of olive leaf extracts

I. Gerothanassis, V. Kontogianni, 2012, Natural product research.

Ligand-observed in-tube NMR in natural products research: A review on enzymatic biotransformations, protein–ligand interactions, and in-cell NMR spectroscopy

I. Gerothanassis, 2023, Arabian Journal of Chemistry.

The molecular basis for the selection of captopril cis and trans conformations by angiotensin I converting enzyme.

R. Pierattelli, A. Husain, Nawazish Naqvi, 2006, Bioorganic & medicinal chemistry letters.

NUCLEAR MAGNETIC RESONANCE (NMR) SPECTROSCOPY: BASIC PRINCIPLES AND PHENOMENA, AND THEIR APPLICATIONS TO CHEMISTRY, BIOLOGY AND MEDICINE

I. Gerothanassis, V. Exarchou, A. Troganis, 2002 .

17O and 1H-15N heteronuclear multiple quantum coherence (1H-15N HMQC) NMR of linear amides: evidence of an out-of-plane (torsion angle) deformation of the amide bond and pyramidicity at the amide nitrogen

A. Troganis, I. Gerothanassis, C. Vakka, 1995 .

Phytochemicals in olive-leaf extracts and their antiproliferative activity against cancer and endothelial cells.

I. Gerothanassis, E. Briasoulis, V. Exarchou, 2009, Molecular nutrition & food research.

Understanding zinc(II) chelation with quercetin and luteolin: a combined NMR and theoretical study.

N. Russo, A. Tzakos, I. Gerothanassis, 2015, The journal of physical chemistry. B.

Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods

M. Choudhary, I. Gerothanassis, M. Siskos, 2017, Molecules.

Oxygen-17 NMR spectroscopy: basic principles and applications. Part II.

I. Gerothanassis, 2010, Progress in nuclear magnetic resonance spectroscopy.

17O-NMR. of Enriched Acetic Acid, Glycine, Glutamic Acid and Aspartic Acid in Aqueous Solution. II. Relaxation Studies†

I. Gerothanassis, R. N. Hunston, Jürgen Laulenvein, 1982 .

A study of L-proline, sarcosine, and the cis/trans isomers of N-acetyl-L-proline and N-acetylsarcosine in aqueous and organic solution by oxygen-17 NMR

I. Gerothanassis, J. Lauterwein, R. N. Hunston, 1985 .

17O NMR studies of electronic and steric interactions of substituted quinoxaline‐2(1H),3(4H)‐diones

G. Varvounis, I. Gerothanassis, 1996 .

Natural-abundance 17O NMR spectra of some inorganic and biologically important phosphates

N. Sheppard, I. Gerothanassis, 1982 .

Unprecedented ultra-high-resolution hydroxy group (1)H NMR spectroscopic analysis of plant extracts.

A. Tzakos, I. Gerothanassis, P. Charisiadis, 2011, Journal of natural products.

Analytical and Structural Tools of Lipid Hydroperoxides: Present State and Future Perspectives

I. Gerothanassis, V. Kontogianni, 2022, Molecules.

On the molecular basis of the recognition of angiotensin II (AII). NMR structure of AII in solution compared with the X-ray structure of AII bound to the mAb Fab131.

A. Bonvin, N. V. van Nuland, P. Cordopatis, 2003, European journal of biochemistry.

Comparison of the solution structures of angiotensin I & II. Implication for structure-function relationship.

Georgios A Spyroulias, Evy Manessi-Zoupa, G. Spyroulias, 2003, European journal of biochemistry.

31P-NMR studies of NADPH, NADP+ and the complex of NADPH and methotrexate with Lactobacillus casei dihydrofolate reductase in the solid state.

J. Feeney, I. Gerothanassis, P. Barrie, 1994, European journal of biochemistry.

Solvent-Dependent Structures of Natural Products Based on the Combined Use of DFT Calculations and 1H-NMR Chemical Shifts

I. Choudhary, I. Gerothanassis, M. Siskos, 2019, Molecules.

On the Hydration State of Amino Acids and Their Derivatives at Different Ionization States: A Comparative Multinuclear NMR and Crystallographic Investigation

A. Tzakos, I. Gerothanassis, C. Pappas, 2012, Journal of amino acids.

Multinuclear and multidimensional NMR methodology for studying individual water molecules bound To peptides and proteins in solution: Principles and applications

I. Gerothanassis, 1994 .

17O‐ and 14N‐nmr studies of Leu‐enkephalin and enkephalin‐related fragments in aqueous solution

I. Gerothanassis, C. Sakarellos, M. Sakarellos-Daitsiotis, 1990, Biopolymers.

Evaluation of the phytochemical content, antioxidant activity and antimicrobial properties of mountain tea (Sideritis syriaca) decoction

V. Goulas, L. Kanetis, I. Gerothanassis, 2014 .

Carbon-13 and oxygen-17 chemical shifts, (16O/18O) isotope effects on13C chemical shifts, and vibrational frequencies of carbon monoxide in various solvents and of the Fe-C-O unit in carbonmonoxy heme proteins and synthetic model compounds

C. Kalodimos, R. Pierattelli, I. Gerothanassis, 1999 .

Density functional study of a model amide. Prediction of formamide geometry, dipole moment, IR harmonic vibration ν CO and GIAO NMR shieldings

I. Demetropoulos, T. Kupka, I. Gerothanassis, 2000 .

1H-NMR as a Structural and Analytical Tool of Intra- and Intermolecular Hydrogen Bonds of Phenol-Containing Natural Products and Model Compounds

A. Tzakos, I. Gerothanassis, P. Charisiadis, 2014, Molecules.

17O-NMR. of Enriched Acetic Acid, Glycine, Glutamic Acid and Aspartic Acid in Aqueous Solution. I. Chemical Shift Studies†

I. Gerothanassis, J. Lauterwein, R. N. Hunston, 1982 .

Beyond traditional balsamic vinegar: Compositional and sensorial characteristics of industrial balsamic vinegars and regulatory requirements

Maria Papadopoulou, M. Tsimidou, I. Gerothanassis, 2015 .

17O NMR chemical shifts of the twenty protein amino acids in aqueous solution

I. Gerothanassis, J. Lauterwein, R. N. Hunston, 1985 .

Calculation of transverse relaxation times from lineshapes modified by gaussian-exponential filtering

I. Gerothanassis, J. Lauterwein, G. Braoudakis, 1983 .

OXYGEN-17 NMR OF ENRICHED ACETIC ACID, GLYCINE, GLUTAMIC ACID AND ASPARTIC ACID IN AQUEOUS SOLUTION. I. CHEMICAL SHIFT STUDIES

I. Gerothanassis, J. Lauterwein, R. N. Hunston, 1983 .

Natural-abundance 17O NMR of monosaccharides

N. Sheppard, I. Gerothanassis, J. Lauterwein, 1982 .

17O nuclear magnetic resonance studies of some enriched amino acids

I. Gerothanassis, J. Lauterwein, R. N. Hunston, 1982 .

Nuclear magnetic resonance screening of changes in fatty acid and cholesterol content of ovine milk induced by ensiled olive cake inclusion in Chios sheep diets

I. Gerothanassis, C. Tsiafoulis, D. Miltiadou, 2019, Small Ruminant Research.

Exploring the antioxidant potential of Teucrium polium extracts by HPLC–SPE–NMR and on-line radical-scavenging activity detection

A. Gómez-Caravaca, A. Segura‐Carretero, I. Gerothanassis, 2012 .

ANTIAGE-DB: A Database and Server for the Prediction of Anti-Aging Compounds Targeting Elastase, Hyaluronidase, and Tyrosinase

H. Pérez‐Sánchez, Christina D. Papaemmanouil, A. Tzakos, 2022, Antioxidants.

LC-UV-solid-phase extraction-NMR-MS combined with a cryogenic flow probe and its application to the identification of compounds present in Greek oregano.

Jacques Vervoort, T. V. van Beek, M. Godejohann, 2003, Analytical chemistry.

Do strong intramolecular hydrogen bonds persist in aqueous solution? Variable temperature gradient 1H, 1H–13C GE-HSQC and GE-HMBC NMR studies of flavonols and flavones in organic and aqueous mixtures

M. Tsimidou, D. Boskou, A. Troganis, 2002 .

Identification of the major constituents of Hypericum perforatum by LC/SPE/NMR and/or LC/MS.

J. Vervoort, E. Tatsis, S. Boeren, 2007, Phytochemistry.

Complexes of Zn(2+), Cd(2+), and Hg(2+) with 2-(alpha-Hydroxybenzyl)thiamine Monophosphate Chloride.

I. Gerothanassis, R. Bau, N. Hadjiliadis, 1996, Inorganic chemistry.

Serum albumin as a primary non-covalent binding protein for nitro-oleic acid

J. Vacek, M. Šebela, D. Kopečný, 2022, International Journal of Biological Macromolecules.

Rapid and direct low micromolar NMR method for the simultaneous detection of hydrogen peroxide and phenolics in plant extracts.

A. Tzakos, I. Gerothanassis, P. Charisiadis, 2012, Journal of agricultural and food chemistry.

Identification and quantification of caffeic and rosmarinic acid in complex plant extracts by the use of variable-temperature two-dimensional nuclear magnetic resonance spectroscopy.

M. Tsimidou, D. Boskou, A. Troganis, 2001, Journal of agricultural and food chemistry.

1H–13C HMBC NMR experiments as a structural and analytical tool for the characterization of elusive trans/cis hydroperoxide isomers from oxidized unsaturated fatty acids in solution

M. Choudhary, I. Gerothanassis, Raheel Ahmed, 2019, Magnetic resonance in chemistry : MRC.

A novel NMR method for the determination and monitoring of evolution of hydrogen peroxide in aqueous solutions

I. Gerothanassis, C. Tsiafoulis, 2014, Analytical and Bioanalytical Chemistry.

Iron-57 nuclear shieldings as a quantitative tool for estimating porphyrin ruffling in hexacoordinated carbonmonoxy heme model compounds in solution

C. Kalodimos, R. Pierattelli, G. Hawkes, 1999 .

Structural differences of the iron–dioxygen moiety of haemoprotein models with and without an axial hindered base as revealed by 17O NMR and FTIR spectroscopy in solution

M. Momenteau, I. Gerothanassis, B. Loock, 1992 .

Hydration of cis and trans N‐methylformamide as revealed by the use of 17O‐NMR, molecular mechanics, and ab initio calculations

I. Demetropoulos, I. Gerothanassis, C. Vakka, 1995 .

On the structural basis of the hypertensive properties of angiotensin II: a solved mystery or a controversial issue?

A. Tzakos, I. Gerothanassis, A. Troganis, 2004, Current topics in medicinal chemistry.

31P-NMR assignment and conformational study of NADPH bound to Lactobacillus casei dihydrofolate reductase based on two-dimensional 1H-31P-heteronuclear and 1H-detected 1H-31P-shift-correlation experiments.

J. Feeney, C. Bauer, I. Gerothanassis, 1992, European journal of biochemistry.

Hydrogen bonding effects on 31P NMR shielding in the pyrophosphate group of NADPH bound to L. casei dihydrofolate reductase

J. Feeney, I. Gerothanassis, B. Birdsall, 1991, FEBS letters.

Direct binding of Bcl-2 family proteins by quercetin triggers its pro-apoptotic activity.

Jae-Sun Shin, Michalis D. Mantzaris, S. Chi, 2014, ACS chemical biology.

A structural characterization of human SCO2.

I. Bertini, L. Banci, M. Martinelli, 2007, Structure.

Refinement of labile hydrogen positions based on DFT calculations of 1H NMR chemical shifts: comparison with X-ray and neutron diffraction methods.

M. Choudhary, I. Gerothanassis, M. Siskos, 2017, Organic & biomolecular chemistry.

17O NMR spectroscopy: Referencing in diamagnetic and paramagnetic solutions

I. Gerothanassis, J. Lauterwein, 1986 .

NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist: structural implications for the MHC II (I-Au)-peptide complex from docking calculations.

Theodore V. Tselios, A. Bonvin, N. V. van Nuland, 2004, European journal of biochemistry.

Towards a consensus structure of hypericin in solution: direct evidence for a single tautomer and different ionization states in protic and nonprotic solvents by the use of variable temperature gradient 1H NMR

Ioannis P. Gerothanassis, Dimitris Skalkos, E. Tatsis, 2002 .

Ethyl Acetate Extract of Origanum vulgare L. ssp. hirtum Prevents Streptozotocin-Induced Diabetes in C57BL/6 Mice.

B. Vasić, T. Saksida, A. Tzakos, 2016, Journal of food science.

On the Nature of C-H---O Interactions of Amides in Solution: An 17O NMR and FTIR Approach

M. Momenteau, I. Gerothanassis, C. Efthimiou, 1993 .

31P solid-state NMR measurements used to detect interactions between NADPH and water and to determine the ionisation state of NADPH in a protein-ligand complex subjected to low-level hydration.

J. Feeney, I. Gerothanassis, P. Barrie, 1996, European journal of biochemistry.

DFT calculations of O–H⋯O 1H NMR chemical shifts in investigating enol-enol tautomeric equilibria: Probing the impacts of intramolecular hydrogen bonding vs stereoelectronic interactions

I. Gerothanassis, M. Siskos, Panayiotis C. Varras, 2020 .

Characterization of Protocatechuate 4,5-Dioxygenase from Pseudarthrobacter phenanthrenivorans Sphe3 and In Situ Reaction Monitoring in the NMR Tube

A. Koukkou, Elpiniki Vandera, A. Tzakos, 2021, International journal of molecular sciences.

Probing the interaction of a quercetin bioconjugate with Bcl‐2 in living human cancer cells with in‐cell NMR spectroscopy

S. Chi, G. Quilici, G. Musco, 2018, FEBS letters.

LC–NMR coupling technology: recent advancements and applications in natural products analysis

Klaus Albert, Jacques Vervoort, T. V. van Beek, 2005, Magnetic resonance in chemistry : MRC.

Nuclear magnetic resonance detection of bound water molecules in the active site of Lactobacillus casei dihydrofolate reductase in aqueous solution.

T. Frenkiel, J. Feeney, C. Bauer, 1992, Journal of molecular biology.

NMR-Based Μetabolomics of the Lipid Fraction of Organic and Conventional Bovine Milk

M. Malet‐Martino, Christina D. Papaemmanouil, I. Gerothanassis, 2019, Molecules.

NMR and computational studies reveal novel aspects in molecular recognition of unsaturated fatty acids with non‐labelled serum albumin

Apostolos Avgeropoulos, Dimitrios Moschovas, A. Tzakos, 2022, The FEBS journal.

Oxygen-17 NMR spectroscopy: basic principles and applications (part I).

I. Gerothanassis, 2010, Progress in nuclear magnetic resonance spectroscopy.

DFT Calculations of 1H NMR Chemical Shifts of Geometric Isomers of Conjugated Linolenic Acids, Hexadecatrienyl Pheromones, and Model Triene-Containing Compounds: Structures in Solution and Revision of NMR Assignments

I. Gerothanassis, Alexandra Primikyri, Themistoklis Venianakis, 2021, Molecules.

DFT-calculated structures based on 1H NMR chemical shifts in solution vs. structures solved by single-crystal X-ray and crystalline-sponge methods: Assessing specific sources of discrepancies

M. Choudhary, I. Gerothanassis, M. Siskos, 2018, Tetrahedron.

Nuclear Shielding and Biomolecular Structure

I. Gerothanassis, 1994 .

(2+4)‐Cycloaddition with Singlet Oxygen. 17O‐lnvestigation of the Reactivity of Furfuryl Alcohol Endoperoxide ¶

E. Oliveros, A. Braun, I. Gerothanassis, 1999 .

Molecular Basis for the Selectivity of DHA and EPA in Sudlow’s Drug Binding Sites in Human Serum Albumin with the Combined Use of NMR and Docking Calculations

I. Gerothanassis, Alexandra Primikyri, Themistoklis Venianakis, 2023, Molecules.

NMR and DFT studies of monounsaturated and ω-3 polyunsaturated free fatty acids in the liquid state reveal a novel atomistic structural model of DHA

G. Papamokos, I. Gerothanassis, Themistoklis Venianakis, 2023, Journal of Molecular Liquids.

Structural Basis of Artemisinin Binding Sites in Serum Albumin with the Combined Use of NMR and Docking Calculations

I. Gerothanassis, Alexandra Primikyri, Themistoklis Venianakis, 2022, Molecules.

DFT calculations of δ(13 C) and δ(1 H) chemical shifts and 3 J(13 C-O-O-1 H) coupling constants as structural and analytical tools in hydroperoxides: prospects and limitations of 1 H-13 C HMBC experiments.

I. Gerothanassis, M. Siskos, Raheel Ahmed, 2022, Magnetic resonance in chemistry : MRC.

Zinc binding in peptide models of angiotensin‐I converting enzyme active sites studied through 1H‐NMR and chemical shift perturbation mapping

R. Pierattelli, G. Spyroulias, A. Galanis, 2003, Biopolymers.

Antioxidant phenols in vegetable oils.

P. Kefalas, D. Boskou, I. Gerothanassis, 2006 .

An evaluation of various pulse sequences for the suppression of acoustic ringing in oxygen-17 NMR

I. Gerothanassis, J. Lauterwein, 1986 .

Nuclear electric quadrupole relaxation

C. Tsanaktsidis, I. Gerothanassis, 1996 .

Electronic Sculpting of Ligand-GPCR Subtype Selectivity: The Case of Angiotensin II

T. Crook, J. Selent, M. Tamura, 2014, ACS chemical biology.

The NMR tube bioreactor.

C. Luchinat, M. Fragai, E. Ravera, 2020, Methods in enzymology.

The effects of atropisomerism and porphyrin deformation on 57Fe shieldings in superstructured hemoprotein models.

P. Haycock, C. Kalodimos, G. Hawkes, 1998, Journal of magnetic resonance.

Liquid chromatography-mass spectrometry techniques in flavonoid analysis: recent advances.

P. Kefalas, D. Boskou, D. Makris, 2006 .

Valorization of Carob Fruit Residues for the Preparation of Novel Bi-Functional Polyphenolic Coating for Food Packaging Applications

V. Goulas, A. Tzakos, I. Gerothanassis, 2019, Molecules.

Treatment of experimental allergic encephalomyelitis (EAE) by a rationally designed cyclic analogue of myelin basic protein (MBP) epitope 72-85.

T Mavromoustakos, Theodore V. Tselios, L. Probert, 2000, Bioorganic & medicinal chemistry letters.

Structure-function discrimination of the N- and C- catalytic domains of human angiotensin-converting enzyme: implications for Cl- activation and peptide hydrolysis mechanisms.

Georgios A Spyroulias, Evy Manessi-Zoupa, G. Spyroulias, 2003, Protein engineering.

Prof. Dr. M. Iqbal Choudhary-A lifetime career dedicated to remarkable services in “natural products sciences”

H. Hussain, I. Gerothanassis, Hina Siddiqui, 2023, Frontiers in Pharmacology.

Solvation state of the Tyr side chain in peptides. An FT-IR and 17O NMR approach

I. Gerothanassis, C. Sakarellos, M. Marraud, 1992 .

Observation of large solvent effects on the 31p shielding tensor of a cyclic nucleotide

C. Tsanaktsidis, I. Gerothanassis, P. Barrie, 1994 .

Design and synthesis of a potent cyclic analogue of the myelin basic protein epitope MBP72-85: importance of the Ala81 carboxyl group and of a cyclic conformation for induction of experimental allergic encephalomyelitis.

T Mavromoustakos, L. Probert, G. Moore, 1999, Journal of medicinal chemistry.

Enriching the biological space of natural products and charting drug metabolites, through real time biotransformation monitoring: The NMR tube bioreactor.

C. Luchinat, M. Fragai, E. Ravera, 2018, Biochimica et biophysica acta. General subjects.

PRESS: PRotEin S-Sulfenylation server

Aristidis Likas, Grigorios Tzortzis, Michalis D. Mantzaris, 2016, Bioinform..

Structural Studies of Monounsaturated and ω-3 Polyunsaturated Free Fatty Acids in Solution with the Combined Use οf NMR and DFT Calculations—Comparison with the Liquid State

G. Papamokos, I. Gerothanassis, Themistoklis Venianakis, 2023, Molecules.

The first experimental evidence of differential hydration of EZ isomers of sterically hindered amides: One dimensional steady-state selective intermolecular 13C, 1H overhauser effect study of tert-butylformamide

A. Troganis, I. Gerothanassis, C. Vakka, 1996 .

17O and 14N NMR studies of quinoxaline-2(1H),3(4H)-diones and N,N′-substituted oxamides: The first experimental evidence of torsion angle deformation resulting from an unprecedented through six-bond substituent effect on the diamide group of quinoxaline-2(1H),3(4H)-diones

A. Kimbaris, G. Varvounis, I. Gerothanassis, 1996 .

Christina D. Papaemmanouil, A. Tzakos, I. Gerothanassis, 2015, Journal of agricultural and food chemistry.

17O NMR and FT‐IR study of the ionization state of peptides in aprotic solvents Application to Leu‐enkephalin

I. Gerothanassis, V. Tsikaris, B. Vitoux, 1992, FEBS letters.

Deconvoluting the Dual Antiplatelet Activity of a Plant Extract.

Tahsin F. Kellici, T. Mavromoustakos, A. Tzakos, 2016, Journal of agricultural and food chemistry.