List of works - Piotr Paneth

1,4-Disubstituted thiosemicarbazide derivatives are potent inhibitors of Toxoplasma gondii proliferation.

scientific article

2-OMe-lysophosphatidylcholine analogues are GPR119 ligands and activate insulin secretion from βTC-3 pancreatic cells: Evaluation of structure-dependent biological activity.

scientific article published on 24 October 2017

36S and 18O isotope effects in infrared spectra of monothiopyrophosphates

A DFT Study of the Kinetic Isotope Effects on the Competing SN2 and E2 Reactions between Hypochlorite Anion and Ethyl Chloride

scientific article published on 01 January 2009

A DFT and ONIOM study of C-H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase

scientific article published on 4 June 2014

A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives

scientific article published on 14 February 2014

A DFT study of the cis-dihydroxylation of nitroaromatic compounds catalyzed by nitrobenzene dioxygenase

scientific article published on 13 March 2014

A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach

scientific article published on 01 July 2004

A Search for Dual Action HIV-1 Reverse Transcriptase, Bacterial RNA Polymerase Inhibitors.

scientific article published on 25 October 2017

A Theoretical Investigation of α-Carbon Kinetic Isotope Effects and Their Relationship to the Transition-State Structure of SN2 Reactions

scientific article published on 01 May 2005

Altered transition state for the reaction of an RNA model catalyzed by a dinuclear zinc(II) catalyst

scientific article

Analogues of NADP(+) as inhibitors and coenzymes for NADP(+) malic enzyme from maize leaves

scientific article published on 01 May 1991

Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene: Natural Substrate of Fungal Trihydroxynaphthalene Reductase

scientific article published on 23 June 2007

Analyzing sites of OH radical attack (ring vs. side chain) in oxidation of substituted benzenes via dual stable isotope analysis (δ(13)C and δ(2)H).

scientific article published on 29 October 2015

Antibacterial Activity of Fluorobenzoylthiosemicarbazides and Their Cyclic Analogues with 1,2,4-Triazole Scaffold

scientific article published on 31 December 2020

Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-Δ2-1,2,4-triazoline-5-thiones

Assessing molecular docking tools for relative biological activity prediction: a case study of triazole HIV-1 NNRTIs

scientific article published on 3 December 2013

Assessment of Nonnucleoside Inhibitors Binding to HIV-1 Reverse Transcriptase Using HYDE Scoring

scientific article published on 24 April 2019

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

Binding Isotope Effects

scientific article published on 12 July 2013

Binding Ligands and Cofactor toL-Lactate Dehydrogenase from Human Skeletal and Heart Muscles

scientific article published on 28 April 2011

Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.

scientific article published on 25 August 2014

Binding modes of DL-2-haloacid dehalogenase revealed by crystallography, modeling and isotope effects studies

scientific article

Biological and docking studies of topoisomerase IV inhibition by thiosemicarbazides

scientific article published on 16 November 2010

Biological evaluation and molecular modelling study of thiosemicarbazide derivatives as bacterial type IIA topoisomerases inhibitors.

scientific article

Borderline between E1cB and E2 mechanisms. Chlorine isotope effects in base-promoted elimination Reactions.

scientific article published in January 2002

Calculations of substituent and solvent effects on the kinetic isotope effects of Menshutkin reactions

scientific article published in October 2003

Can Adsorption on Graphene be Used for Isotopic Enrichment? A DFT Perspective

Carbon and secondary deuterium kinetic isotope effects on SN2 methyl transfer reactions

Characteristic of Oral Squamous Cell Carcinoma Tissues Using Isotope Ratio Mass Spectrometry

scientific article published on 22 November 2020

Chemical and Pharmacological Properties of 3-(Thiophen-2-yl)-4-substituted-Δ 2-1,2,4-triazoline-5-thiones

scholarly article by Agata Siwek et al published 7 October 2008 in Phosphorus, Sulfur, and Silicon and the Related Elements

Chlorine kinetic isotope effect on the fluoroacetate dehalogenase reaction.

scientific article

Chlorine kinetic isotope effects on enzymatic dehalogenations

scientific article

Chlorine kinetic isotope effects on the haloalkane dehalogenase reaction.

scientific article published in May 2001

Comparison of quantitative NMR and IRMS for the authentication of 'Polish Vodka'

scientific article published on 01 August 2018

Computational Investigations of Position-Specific Vapor Pressure Isotope Effects in Ethanol-Toward More Powerful Isotope Models for Food Forensics

scientific article published on 15 July 2020

Computational insights into the mechanism of radical generation in B12-dependent methylmalonyl-CoA mutase.

scientific article published in February 2006

Computational studies of the cyclization of thiosemicarbazides

Conformational preference of potassium salts of N-acylhydrazinecarbodithioates with antifungal activity. Combined experimental and theoretical approach

scientific article published on 01 January 2014

Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase

scholarly article

Cytochrome P450 Monooxygenase-Catalyzed Ring Opening of the Bicyclic Amine, Nortropine: An Experimental and DFT Computational Study

scientific article published on 14 February 2012

Cytochrome P450-Catalyzed Degradation of Nicotine: Fundamental Parameters Determining Hydroxylation by Cytochrome P450 2A6 at the 5′-Carbon or the N-Methyl Carbon

scientific article published on 29 June 2012

Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide--a novel topoisomerase II inhibitor.

scientific article published on 28 November 2012

DFT Studies of SN2 Dechlorination of Polychlorinated Biphenyls.

scientific article published on 9 June 2016

DFT and ONIOM(DFT:MM) studies on Co-C bond cleavage and hydrogen transfer in B12-dependent methylmalonyl-CoA mutase. Stepwise or concerted mechanism?

scientific article published in April 2009

DFT study of trichloroethene reaction with permanganate in aqueous solution

scientific article

Dependence of transition state structure on substrate: the intrinsic C-13 kinetic isotope effect is different for physiological and slow substrates of the ornithine decarboxylase reaction because of different hydrogen bonding structures

scientific article published in April 2005

Design, synthesis and biological evaluation of 4-benzoyl-1-dichlorobenzoylthiosemicarbazides as potent Gram-positive antibacterial agents

scientific article published on 21 April 2015

Determination of the Chlorine Kinetic Isotope Effect on the 4-Chlorobenzoyl-CoA Dehalogenase-Catalyzed Nucleophilic Aromatic Substitution

scientific article published on 01 February 2002

Diaryl ethers with carboxymethoxyphenacyl motif as potent HIV-1 reverse transcriptase inhibitors with improved solubility.

scientific article

Differences and similarities in binding of pyruvate and L-lactate in the active site of M4 and H4 isoforms of human lactate dehydrogenase.

scientific article

Direct mass spectrometric analysis of the18O/16O ratio in sulfur-containing organophosphorus compounds

scholarly article by Wladyslaw Reimschüssel & Piotr Paneth published June 1980 in Journal of Mass Spectrometry

Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein-Human ACE2 Receptor Interface

scientific article published on 12 October 2020

Does dehydrocyclization of 4-benzoylthiosemicarbazides in acetic acid lead to s-triazoles or thiadiazoles?

Elucidation of the mechanism of N-demethylation catalyzed by cytochrome P450 monooxygenase is facilitated by exploiting nitrogen-15 heavy isotope effects

scientific article published in June 2011

Enzyme mechanisms from molecular modeling and isotope effects.

scientific article published on 24 January 2008

Evaluation of normal frequencies for isotopic nonlinear X-Y-Z molecules by a programmable calculator

Evolved Fusarium oxysporum laccase expressed in Saccharomyces cerevisiae

scientific article published on 24 February 2020

Experimental and theoretical multiple kinetic isotope effects for an SN2 reaction. An attempt to determine transition-state structure and the ability of theoretical methods to predict experimental kinetic isotope effects

scientific article published in June 2003

Extending Limits of Chlorine Kinetic Isotope Effects

scientific article published on 22 May 2012

H-Bonding in Alcohols Is Reflected in the Cα−H Bond Strength: Variation of C−D Vibrational Frequency and Fractionation Factor

scientific article published in 2000

Heavy atom isotope effects on enzymatic reactions

Hepatoblastoma Biology Using Isotope Ratio Mass Spectrometry: Utility of a Unique Technique for the Analysis of Oncological Specimens

scientific article published on 07 July 2016

How Well Does Microsolvation Represent Macrosolvation? A Test Case: Dynamics of Decarboxylation of 4-Pyridylacetic Acid Zwitterion

article

Hydrogen Atom Transfers in B12 Enzymes

Importance of the lactate dehydrogenase quaternary structure in theoretical calculations

scientific article published in March 2010

Influence of the solvent description on the predicted mechanism of SN2 reactions.

scientific article

Insights into the role of methionine synthase in the universal 13C depletion in O- and N-methyl groups of natural products

scientific article

Investigation of the mechanism of nicotine demethylation in Nicotiana through 2H and 15N heavy isotope effects: Implication of cytochrome P450 oxidase and hydroxyl ion transfer

scientific article published on 24 January 2007

Isotope Effects

Isotopic analysis of oxidative pollutant degradation pathways exhibiting large H isotope fractionation

scientific article

Isotopic fractionation - chemical v. environmental perspective

Kinetic Isotope Effects on Substrate Association: Reactions of Phosphoenolpyruvate with Phosphoenolpyruvate Carboxylase and Pyruvate Kinase

article

Kinetic isotope effects on dehalogenations at an aromatic carbon.

scientific article published in November 2008

Lipophilicity Studies on Thiosemicarbazide Derivatives

scientific article published on 8 June 2017

Machine Learning augmented docking studies of aminothioureas at the SARS-CoV-2-ACE2 interface

scientific article published on 09 September 2021

Measurement and Prediction of Chlorine Kinetic Isotope Effects in Enzymatic Systems

scientific article published on 23 August 2017

Measurements of Heavy-Atom Isotope Effects Using1H NMR Spectroscopy

scientific article published on 31 August 2011

Mechanism of 4-methyl-1,2,4-triazol-3-thiole reaction with formaldehyde. A DFT study

Mechanism of 4-methyl-1,2,4-triazol-3-thione reaction with formaldehyde

Mechanism of the Reaction Catalyzed bydl-2-Haloacid Dehalogenase As Determined from Kinetic Isotope Effects†

scientific article published on 01 May 2006

Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling†

Micropreparative isolation of Cu(II) complexes of isoniazid and ethambutol and determination of their structures

Modeling excitation properties of iridium complexes

scholarly article by Katarzyna Świderek & Piotr Paneth published September 2009 in Journal of Physical Organic Chemistry

Modeling of isotope effects on binding oxamate to lactic dehydrogenase

scientific article

Molecular Dynamics Simulation of Nitrobenzene Dioxygenase Using AMBER Force Field

scientific article

New organometallic ruthenium( ii ) complexes with purine analogs – a wide perspective on their biological application

scientific article published in 2021

Nitrogen kinetic isotope effects on the decarboxylation of 4-pyridylacetic acid.

scientific article published in August 2001

Non-statistical 13C Fractionation Distinguishes Co-incident and Divergent Steps in the Biosynthesis of the Alkaloids Nicotine and Tropine

scientific article published on 10 June 2016

Non-statistical isotope fractionation as a novel “retro-biosynthetic” approach to understanding alkaloid metabolic pathways

scientific article published in June 2017

Numerical evaluation of the time-dependence of concentrations, rates and kinetic isotope effects

Pharmacological and structure-activity relationship evaluation of 4-aryl-1-diphenylacetyl(thio)semicarbazides

scientific article published on 16 April 2014

Photochemical and radiolytic cleavage of 10-methylacridine dimer in solutions and cryogenic glasses

Preparation of18O-labelled nicotinamide

Progress in understanding the N-demethylation of alkaloids by exploiting isotopic techniques

Quantum approach to the mechanism of monothiopyrophosphate isomerization

scientific article published on 30 August 2019

Quantum catalysis in B12-dependent methylmalonyl-CoA mutase: experimental and computational insights

scientific article

Resolving Discrepancy between Theory and Experiment in 4-Nitrotoluene Oxidation

scientific article published on 14 August 2017

Rhabdomyosarcoma in children in the light of isotope ratio mass spectrometry

Rhabdomyosarcoma in children in the light of isotope ratio mass spectrometry.

scientific article

Search for human DNA topoisomerase II poisons in the group of 2,5-disubstituted-1,3,4-thiadiazoles.

scientific article published on 20 March 2015

Searching for novel scaffold of triazole non-nucleoside inhibitors of HIV-1 reverse transcriptase

scientific article published on 5 May 2015

Semiempirical SCF-MO calculations of kinetic isotope effects

Semiempirical calculations of the oxygen equilibrium isotope effect on binding of oxamate to lactate dehydrogenase

scientific article published on 01 January 1994

Significance of thecis-trans isomerization of early intermediates in the carotene biosynthetic pathway

Solvent-dependent transition states for decarboxylations.

scientific article published in August 2001

Some analytical aspects of the measurement of heavy-atom kinetic isotope effects

scientific article published on 01 October 1987

Structural Aspects and Rearrangement of Radical Cations Generated from NADH Analogues

scientific article published in 1996

Structure-cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones

scientific article published on 23 May 2013

Substrate and Enzyme Specificity of the Kinetic Isotope Effects Associated with the Dioxygenation of Nitroaromatic Contaminants

scientific article published on 19 February 2016

Synthesis and theoretical characterization of some new 4-substituted-1,3-diphenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazoles with potential pharmacological activity

scholarly article by Agata Siwek et al published November 2008 in Heteroatom Chemistry

Synthesis of N,N-dimethyl[2-14C] morpholinium chloride

Synthesis, Cytotoxic Effect, and Structure−Activity Relationship of Pd(II) Complexes with Coumarin Derivatives

scientific article published on 01 November 2006

Synthesis, crystal structure, theoretical calculation and cytotoxic effect of new Pt(ii), Pd(ii) and Cu(ii) complexes with pyridine-pyrazoles derivatives

Synthetic route to isotopically labelled-oxamate

Tautomeric forms study of 1H-(2'-pyridyl)-3-methyl-5-hydroxypyrazole and 1H-(2'-pyridyl)-3-phenyl-5-hydroxypyrazole. Synthesis, structure, and cytotoxic activity of their complexes with palladium(II) ions

scientific article

The assignment of the absolute configuration of diethyl hydroxy- and aminophosphonates by 1H and 31P NMR using naproxen as a reliable chiral derivatizing agent.

scientific article published in February 2007

The cytotoxic effect of spiroflavanone derivatives, their binding ability to human serum albumin (HSA) and a DFT study on the mechanism of their synthesis

article published in 2017

The effect of solvent on the structure of the transition state for the S(N)2 reaction between cyanide ion and ethyl chloride in DMSO and THF probed with six different kinetic isotope effects

scientific article published in June 2006

The first investigation of Wilms' tumour atomic structure-nitrogen and carbon isotopic composition as a novel biomarker for the most individual approach in cancer disease

scientific article published on 08 October 2016

The first protocol of stable isotope ratio assessment in tumor tissues based on original research

scientific article published on 01 September 2015

The influence of experimental parameters on quantitative deuterium measurements for ethyl alcohols of different origin

scientific article published on 07 January 2020

Theoretical calculations of heavy-atom isotope effects.

scientific article published on September 1995

Theoretical calculations of heavy-atom isotope effects.

scientific article published on March 1995

Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols

scientific article published on 27 April 2011

Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase.

scientific article published on 27 November 2015

Thiol–thione tautomeric forms recognition on the example of 4-[3-(2-methyl-furan-3-yl)-5-thioxo-1,2,4-triazolin-4-yl]acetic acid

Triazole-based compound as a candidate to develop novel medicines to treat toxoplasmosis

scientific article published on 6 October 2014

Tritium Secondary Kinetic Isotope Effect on Phenylalanine Ammonia-Lyase-Catalyzed Reaction

scientific article published on 01 October 1999

Valence anions of N-acetylproline in the gas phase: computational and anion photoelectron spectroscopic studies

scientific article published in September 2011

Validation of semiempirical methods for modeling of corrinoid systems

scientific article

What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?

scientific article published on 19 October 2017

List of works by Piotr Paneth

1,4-Disubstituted thiosemicarbazide derivatives are potent inhibitors of Toxoplasma gondii proliferation.

2-OMe-lysophosphatidylcholine analogues are GPR119 ligands and activate insulin secretion from βTC-3 pancreatic cells: Evaluation of structure-dependent biological activity.

36S and 18O isotope effects in infrared spectra of monothiopyrophosphates

A DFT Study of the Kinetic Isotope Effects on the Competing SN2 and E2 Reactions between Hypochlorite Anion and Ethyl Chloride

A DFT and ONIOM study of C-H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase

A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives

A DFT study of the cis-dihydroxylation of nitroaromatic compounds catalyzed by nitrobenzene dioxygenase

A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach

A Search for Dual Action HIV-1 Reverse Transcriptase, Bacterial RNA Polymerase Inhibitors.

A Theoretical Investigation of α-Carbon Kinetic Isotope Effects and Their Relationship to the Transition-State Structure of SN2 Reactions

Altered transition state for the reaction of an RNA model catalyzed by a dinuclear zinc(II) catalyst

Analogues of NADP(+) as inhibitors and coenzymes for NADP(+) malic enzyme from maize leaves

Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene: Natural Substrate of Fungal Trihydroxynaphthalene Reductase

Analyzing sites of OH radical attack (ring vs. side chain) in oxidation of substituted benzenes via dual stable isotope analysis (δ(13)C and δ(2)H).

Antibacterial Activity of Fluorobenzoylthiosemicarbazides and Their Cyclic Analogues with 1,2,4-Triazole Scaffold

Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-Δ2-1,2,4-triazoline-5-thiones

Assessing molecular docking tools for relative biological activity prediction: a case study of triazole HIV-1 NNRTIs

Assessment of Nonnucleoside Inhibitors Binding to HIV-1 Reverse Transcriptase Using HYDE Scoring

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

Binding Isotope Effects

Binding Ligands and Cofactor toL-Lactate Dehydrogenase from Human Skeletal and Heart Muscles

Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.

Binding modes of DL-2-haloacid dehalogenase revealed by crystallography, modeling and isotope effects studies

Biological and docking studies of topoisomerase IV inhibition by thiosemicarbazides

Biological evaluation and molecular modelling study of thiosemicarbazide derivatives as bacterial type IIA topoisomerases inhibitors.

Borderline between E1cB and E2 mechanisms. Chlorine isotope effects in base-promoted elimination Reactions.

Calculations of substituent and solvent effects on the kinetic isotope effects of Menshutkin reactions

Can Adsorption on Graphene be Used for Isotopic Enrichment? A DFT Perspective

Carbon and secondary deuterium kinetic isotope effects on SN2 methyl transfer reactions

Characteristic of Oral Squamous Cell Carcinoma Tissues Using Isotope Ratio Mass Spectrometry

Chemical and Pharmacological Properties of 3-(Thiophen-2-yl)-4-substituted-Δ 2-1,2,4-triazoline-5-thiones

Chlorine kinetic isotope effect on the fluoroacetate dehalogenase reaction.

Chlorine kinetic isotope effects on enzymatic dehalogenations

Chlorine kinetic isotope effects on the haloalkane dehalogenase reaction.

Comparison of quantitative NMR and IRMS for the authentication of 'Polish Vodka'

Computational Investigations of Position-Specific Vapor Pressure Isotope Effects in Ethanol-Toward More Powerful Isotope Models for Food Forensics

Computational insights into the mechanism of radical generation in B12-dependent methylmalonyl-CoA mutase.

Computational studies of the cyclization of thiosemicarbazides

Conformational preference of potassium salts of N-acylhydrazinecarbodithioates with antifungal activity. Combined experimental and theoretical approach

Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase

Cytochrome P450 Monooxygenase-Catalyzed Ring Opening of the Bicyclic Amine, Nortropine: An Experimental and DFT Computational Study

Cytochrome P450-Catalyzed Degradation of Nicotine: Fundamental Parameters Determining Hydroxylation by Cytochrome P450 2A6 at the 5′-Carbon or the N-Methyl Carbon

Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide--a novel topoisomerase II inhibitor.

DFT Studies of SN2 Dechlorination of Polychlorinated Biphenyls.

DFT and ONIOM(DFT:MM) studies on Co-C bond cleavage and hydrogen transfer in B12-dependent methylmalonyl-CoA mutase. Stepwise or concerted mechanism?

DFT study of trichloroethene reaction with permanganate in aqueous solution

Dependence of transition state structure on substrate: the intrinsic C-13 kinetic isotope effect is different for physiological and slow substrates of the ornithine decarboxylase reaction because of different hydrogen bonding structures

Design, synthesis and biological evaluation of 4-benzoyl-1-dichlorobenzoylthiosemicarbazides as potent Gram-positive antibacterial agents

Determination of the Chlorine Kinetic Isotope Effect on the 4-Chlorobenzoyl-CoA Dehalogenase-Catalyzed Nucleophilic Aromatic Substitution

Diaryl ethers with carboxymethoxyphenacyl motif as potent HIV-1 reverse transcriptase inhibitors with improved solubility.

Differences and similarities in binding of pyruvate and L-lactate in the active site of M4 and H4 isoforms of human lactate dehydrogenase.

Direct mass spectrometric analysis of the18O/16O ratio in sulfur-containing organophosphorus compounds

Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein-Human ACE2 Receptor Interface

Does dehydrocyclization of 4-benzoylthiosemicarbazides in acetic acid lead to s-triazoles or thiadiazoles?

Elucidation of the mechanism of N-demethylation catalyzed by cytochrome P450 monooxygenase is facilitated by exploiting nitrogen-15 heavy isotope effects

Enzyme mechanisms from molecular modeling and isotope effects.

Evaluation of normal frequencies for isotopic nonlinear X-Y-Z molecules by a programmable calculator

Evolved Fusarium oxysporum laccase expressed in Saccharomyces cerevisiae

Experimental and theoretical multiple kinetic isotope effects for an SN2 reaction. An attempt to determine transition-state structure and the ability of theoretical methods to predict experimental kinetic isotope effects

Extending Limits of Chlorine Kinetic Isotope Effects

H-Bonding in Alcohols Is Reflected in the Cα−H Bond Strength: Variation of C−D Vibrational Frequency and Fractionation Factor

Heavy atom isotope effects on enzymatic reactions

Hepatoblastoma Biology Using Isotope Ratio Mass Spectrometry: Utility of a Unique Technique for the Analysis of Oncological Specimens

How Well Does Microsolvation Represent Macrosolvation? A Test Case: Dynamics of Decarboxylation of 4-Pyridylacetic Acid Zwitterion

Hydrogen Atom Transfers in B12 Enzymes

Importance of the lactate dehydrogenase quaternary structure in theoretical calculations

Influence of the solvent description on the predicted mechanism of SN2 reactions.

Insights into the role of methionine synthase in the universal 13C depletion in O- and N-methyl groups of natural products

Investigation of the mechanism of nicotine demethylation in Nicotiana through 2H and 15N heavy isotope effects: Implication of cytochrome P450 oxidase and hydroxyl ion transfer

Isotope Effects

Isotopic analysis of oxidative pollutant degradation pathways exhibiting large H isotope fractionation

Isotopic fractionation - chemical v. environmental perspective

Kinetic Isotope Effects on Substrate Association: Reactions of Phosphoenolpyruvate with Phosphoenolpyruvate Carboxylase and Pyruvate Kinase

Kinetic isotope effects on dehalogenations at an aromatic carbon.

Lipophilicity Studies on Thiosemicarbazide Derivatives

Machine Learning augmented docking studies of aminothioureas at the SARS-CoV-2-ACE2 interface

Measurement and Prediction of Chlorine Kinetic Isotope Effects in Enzymatic Systems

Measurements of Heavy-Atom Isotope Effects Using1H NMR Spectroscopy

Mechanism of 4-methyl-1,2,4-triazol-3-thiole reaction with formaldehyde. A DFT study