Lista de obras - Marcin Hoffmann - Dominio Público Uruguay

(R,R)-Tartaric Acid Dimethyl Diester from X-Ray and Ab Initio Studies: Factors Influencing Its Conformation and Packing

A new 2,6-di(anthracen-9-yl)pyridine ligand and its complexes with Ag(I) ions: Synthesis, structure and photocatalytic activity

scholarly article by Damian Marcinkowski et al published April 2015 in Polyhedron

A new catalytic route to borylgermyl-substituted buta-1,3-dienes

ARLTS1 Trp149Stop Mutation and the Risk of Ovarian Cancer

scientific article published on 01 May 2007

Antioxidant and cytotoxic activity of new di- and polyamine caffeine analogues.

artículo científico publicado en 2018

Can Google Searches Predict the Popularity and Harm of Psychoactive Agents?

artículo científico publicado en 2016

Carbazole Derivatives' Binding to c-KIT G-Quadruplex DNA

Carbazole ligands as c-myc G-quadruplex binders

artículo científico publicado en 2018

Chalcogenated (S)-(−)-nicotine derivatives as chiral linkers for 1D coordination polymers

ChemInform Abstract: Effects of Solvation for (R,R) Tartaric Acid Amides

DFT study on hydroxy acid-lactone interconversion of statins: the case of atorvastatin

artículo científico publicado en 2008

DFT study on hydroxy acid–lactone interconversion of statins: the case of fluvastatin

artículo científico publicado en 2006

Demethoxycurcumin-Metal Complexes: Fragmentation and Comparison with Curcumin-Metal Complexes, as Studied by ESI-MS/MS

Density Functional Theory (DFT) and Drug Design

Detailed mechanism of squalene epoxidase inhibition by terbinafine

artículo científico publicado en 2011

Detection of Cu(III)-containing [Diclofenac-H+CuNO3]+ion by electrospray ionization mass spectrometry

artículo científico publicado en 2012

Do the substituent effects affect conformational freedom of squalene in hopene biosynthesis?

scientific article published on 12 May 2011

Effect of fluorine substitution of the β-ketoiminate ancillary ligand on photophysical properties and electroluminescence ability of new iridium(iii) complexes

scholarly article by Ewelina Witkowska et al published 2018 in Journal of Materials Chemistry C

Effect of triorganophosphites on platinum catalyzed curing of silicon rubber

Effect of β-Ketoiminato Ancillary Ligand Modification on Emissive Properties of New Iridium Complexes

artículo científico publicado en 2019

Effects of Solvation for (R,R) Tartaric-Acid Amides

Effects of Substitution of OH Group by F Atom for Conformational Preferences of Fluorine-Substituted Analogues of (R,R)-Tartaric Acid, Its Dimethyl Diester, Diamide, andN,N,N‘,N‘-Tetramethyl Diamide. Ab Initio Conformational Analysis

scientific article published in 1999

Experimental and Theoretical Charge Density Studies of Chalcogen Bonding and Other Intermolecular Contacts in 4-[[4-(Methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline

Experimental and quantum-chemical studies of anabasine complexes with copper(II) and zinc(II) ions

Experimental and theoretical studies on fluvastatin primary photoproduct formation

artículo científico publicado en 2017

Extending the applications of circular dichroism in structure elucidation: aqueous environment breaks the symmetry of tartrate dianion

article published in 2010

Factors Affecting Conformation of ( R,R )-Tartaric Acid Ester, Amide and Nitrile Derivatives. X-Ray Diffraction, Circular Dichroism, Nuclear Magnetic Resonance and Ab Initio Studies

article published in 1997

Factors controlling the helicity and stacking ofN-(1,8-naphthaloyl)-2-aminobenzoic acid esters: interplay between weak hydrogen bonds, π–π stacking and dipolar interactions

Fluorinated phosphonate analogues of phenylalanine: Synthesis, X-ray and DFT studies

Gas-phase Conformational Analysis of (R,R)-Tartaric Acid, its Diamide, N,N,N′,N′- Tetramethyldiamide and Model Compounds

article published in 1998

Generation of Low-Dimensional Architectures through the Self-Assembly of Pyromellitic Diimide Derivatives.

artículo científico publicado en 2017

Ground- and excited-state double proton transfer in lumichrome/acetic acid system: theoretical and experimental approach

artículo científico publicado en 2005

HYDROXYCARBOXYLIC ACIDS IN CHIRAL RECOGNITION: MODELING THE AMINE - HYDROXYCARBOXYLIC ACID INTERACTIONS*

Highly selective synthesis of substituted (E)-alkenylsilatranes via catalytic trans-silylation and mechanistic implications.

artículo científico publicado en 2017

Human Body Fluid Ions In colchicine complexes ESI MS, MADLI MS, Spectroscopic, DFT Studies and Fungicidal Activity of colchicine complexes With Sodium, Potassium, Magnesium and calcium carbonates and Sulphates

Hydrosilylation vs. dehydrogenative silylation of styrene catalysed by iron(0) carbonyl complexes with multivinylsilicon ligands – Mechanistic implications

IA, database of known ligands of aminoacyl-tRNA synthetases

artículo científico publicado en 2007

In search of excited-state proton transfer in the lumichrome dimer in the solid state: theoretical and experimental approach.

artículo científico publicado en 2006

In silico prediction of SARS protease inhibitors by virtual high throughput screening.

artículo científico publicado en 2007

Influence of O/S/Se Exchange on the Stability of 1,3,4-Selana(Thia/Oxa)Diazole-Palladium Complexes as Studied by Electrospray Ionization Mass Spectrometry

Intramolecular hydrogen exchange prior to methanol loss from protonated methyl benzoates bearing different ring substituents under CID conditions

artículo científico publicado en 2018

Local dipole interactions induce helicity of (S)-2-butyl-N-(1,8-naphthaloyl)-2-aminobenzoate molecules containing 1,8-naphthalimide rings utilized as a column building blocks: X-ray and quantum mechanical studies

Mechanism of activation of an immunosuppressive drug: azathioprine. Quantum chemical study on the reaction of azathioprine with cysteine.

artículo científico publicado en 2001

Mechanism of co-dimerization of vinylboronates with terminal alkynes catalyzed by ruthenium-hydride complex

Methyl group transfer upon gas phase decomposition of protonated methyl benzoate and similar compounds

artículo científico publicado en 2018

Microwave-assisted one-pot synthesis of new ionic iridium complexes of [Ir(bzq)2(N^N)]+A- type and their selected electroluminescent properties

artículo científico publicado en 2017

Modeling of purine derivatives transport across cell membranes based on their partition coefficient determination and quantum chemical calculations

artículo científico publicado en 2005

Modeling of the Reaction of Azathioprine with the Hydroxide Anion

Modelling of potentially promising SARS protease inhibitors

Naphthalimides Selectively Inhibit the Activity of Bacterial, Replicative DNA Ligases and Display Bactericidal Effects against Tubercle Bacilli.

artículo científico publicado en 2017

New type of bonding formed from an overlap between pi aromatic and pi C=O molecular orbitals stabilizes the coexistence in one molecule of the ionic and neutral meso-ionic forms of imidazopyridine

artículo científico publicado en 2005

ON THE NEGLIGENT USE OF QUANTUM CHEMISTRY CALCULATIONS

scholarly article by Marcin Hoffmann & JACEK RYCHLEWSKI published 2001 in Computational Methods in Science and Technology

Palindromes in proteins

artículo científico publicado en 2003

Perfluorophenyl phosphonate analogues of aromatic amino acids: Synthesis, X-ray and DFT studies

Photoisomerization of fluorinated 1,3-dimethyl-5-propenyl uracils

Photoisomerization of fluorinated 1,3-dimethyl-5-propenyl uracils as a cycle of sequential reactions: Electrocyclization in its use in light-fueled nanomotors

Probing the shapes of chiral bis-(o-naphthalimidobenzoyl) systems using X-ray and circular dichroism methods

artículo científico publicado en 2009

Protein effects on the O2binding to the active site of the methane monooxygenase: ONIOM studies

Quantum chemical studies on chameleonic ligand and its grid-type copper(I) and zinc(II) complexes

Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins.

artículo científico publicado en 2009

Quantum chemical study of the mechanism of ethylene elimination in silylative coupling of olefins

artículo científico publicado en 2007

Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers

artículo científico publicado en 2019

Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).

artículo científico publicado en 2017

Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP.

artículo científico publicado en 2006

SEARCHING FOR PALINDROMIC SEQUENCES IN PRIMARY STRUCTURE OF PROTEINS

SEMIEMPIRICAL CONFORMATIONAL ANALYSIS OF (R,R) - TARTARIC ACID, ITS DIMETHYL DIESTER, DIAMIDE AND N, N, N', N'-TETRAMETHYL DIAMIDE. AB-INITIO CALCULATIONS OF SOME MODEL COMPOUNDS

Screening of a chemical library reveals novel PXR-activating pharmacologic compounds

artículo científico publicado en 2014

Search for inhibitors of AminoAcyl-tRNA synthases by virtual click chemistry

artículo científico publicado en 2008

Selectivity of major isoquinoline alkaloids from Chelidonium majus towards telomeric G-quadruplex: A study using a transition-FRET (t-FRET) assay

artículo científico publicado en 2017

Selectivity of the complexation reactions of four regioisomeric methylcamphorquinoxaline ligands with gold(III): X-ray, NMR and DFT investigations

Self-Assembly and Characterization of Homo- and Heterodinuclear Complexes of Zinc(II) and Lanthanide(III) Ions with a Tridentate Schiff-Base Ligand

Spectroscopic, potentiometric and quantum-mechanical studies of S-(-)-nicotine complexes with Cu(II) ion.

artículo científico publicado en 2014

Structural studies of malonaldehyde–glyoxal and malonaldehyde–methylglyoxal etheno adducts of adenine nucleosides based on spectroscopic methods and DFT-GIAO calculations

Studies on the reactions between the DNA bases and a model α,β-unsaturated oxoaldehyde

Syn- and anti-conformations of 5'-deoxy- and 5'-O-methyl-uridine 2',3'-cyclic monophosphate

artículo científico publicado en 2005

Synthesis and Characterization of Rod Like Nano-sized Cobaltammine Complexes as Textile Dyeing Agents

article by Jagriti Behal et al published 6 November 2018 in ChemistrySelect

Synthesis and anticancer activity of 5'-chloromethylphosphonates of 3'-azido-3'-deoxythymidine (AZT).

artículo científico publicado en 2011

Synthesis and anticancer activity of some 5-fluoro-2'-deoxyuridine phosphoramidates

artículo científico publicado en 2016

Synthesis, structural studies and stability of model cysteine containing DNA–protein cross-links

THE EFFECT OF DIFFUSE FUNCTIONS FOR PROPER DESCRIPTION OF ENERGIES OF STRUCTURES OF D-GLUCOSE

The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics†

artículo científico publicado en 2012

The amide protonation of (–)-N-benzoylcytisine in its perchlorate salts

artículo científico publicado en 2014

The mechanism of water loss from protonated cathinones

scientific article published on 01 March 2020

The role of multiple parallel and antiparallel local dipoles for molecular structure and intermolecular interactions of oxalamides

Three dimensional model of severe acute respiratory syndrome coronavirus helicase ATPase catalytic domain and molecular design of severe acute respiratory syndrome coronavirus helicase inhibitors.

artículo científico publicado en 2006

Toward a Physical Interpretation of Substituent Effects: The Case of Fluorine and Trifluoromethyl Groups

artículo científico publicado en 2014

Transformations of Statins: Effect of Light and pH

Tri- and tetrafluoropropionamides derived from chiral secondary amines – synthesis and the conformational studies

Unexpected formation of [M]2+ from [M+CuCl+H]2+ ions under CID conditions, where M is a molecule of 3,5-bis(2,2’-bipyridin-4-ylethynyl)benzoic acid or its methyl ester

Unusual ion UO(4)(-) formed upon collision induced dissociation of [UO(2)(NO(3))(3)](-), [UO(2)(ClO(4))(3)](-), [UO(2)(CH(3)COO)(3)](-) ions

artículo científico publicado en 2010

When, in the context of drug design, can a fluorine atom successfully substitute a hydroxyl group?

X-ray Crystallographic, FT-IR, and Density Functional Theory Studies of the Salt Formed between Dipicrylamine and 1,5,7-Triazabicyclo[4.4.0]dec-1-ene

X-ray diffraction and theoretical studies of the methyl ester of (R,R)-tartaric acid monoamide: semiempirical and ab initio calculations of some model compounds

eHiTS-to-VMD Interface Application. The Search for Tyrosine—tRNA Ligase Inhibitors

article

eHiTS-to-VMD Interface Application. The Search for Tyrosine−tRNA Ligase Inhibitors

artículo científico publicado en 2007

Lista de obras de Marcin Hoffmann

(R,R)-Tartaric Acid Dimethyl Diester from X-Ray and Ab Initio Studies: Factors Influencing Its Conformation and Packing

A new 2,6-di(anthracen-9-yl)pyridine ligand and its complexes with Ag(I) ions: Synthesis, structure and photocatalytic activity

A new catalytic route to borylgermyl-substituted buta-1,3-dienes

ARLTS1 Trp149Stop Mutation and the Risk of Ovarian Cancer

Antioxidant and cytotoxic activity of new di- and polyamine caffeine analogues.

Can Google Searches Predict the Popularity and Harm of Psychoactive Agents?

Carbazole Derivatives' Binding to c-KIT G-Quadruplex DNA

Carbazole ligands as c-myc G-quadruplex binders

Chalcogenated (S)-(−)-nicotine derivatives as chiral linkers for 1D coordination polymers

ChemInform Abstract: Effects of Solvation for (R,R) Tartaric Acid Amides

DFT study on hydroxy acid-lactone interconversion of statins: the case of atorvastatin

DFT study on hydroxy acid–lactone interconversion of statins: the case of fluvastatin

Demethoxycurcumin-Metal Complexes: Fragmentation and Comparison with Curcumin-Metal Complexes, as Studied by ESI-MS/MS

Density Functional Theory (DFT) and Drug Design

Detailed mechanism of squalene epoxidase inhibition by terbinafine

Detection of Cu(III)-containing [Diclofenac-H+CuNO3]+ion by electrospray ionization mass spectrometry

Do the substituent effects affect conformational freedom of squalene in hopene biosynthesis?

Effect of fluorine substitution of the β-ketoiminate ancillary ligand on photophysical properties and electroluminescence ability of new iridium(iii) complexes

Effect of triorganophosphites on platinum catalyzed curing of silicon rubber

Effect of β-Ketoiminato Ancillary Ligand Modification on Emissive Properties of New Iridium Complexes

Effects of Solvation for (R,R) Tartaric-Acid Amides

Effects of Substitution of OH Group by F Atom for Conformational Preferences of Fluorine-Substituted Analogues of (R,R)-Tartaric Acid, Its Dimethyl Diester, Diamide, andN,N,N‘,N‘-Tetramethyl Diamide. Ab Initio Conformational Analysis

Experimental and Theoretical Charge Density Studies of Chalcogen Bonding and Other Intermolecular Contacts in 4-[[4-(Methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline

Experimental and quantum-chemical studies of anabasine complexes with copper(II) and zinc(II) ions

Experimental and theoretical studies on fluvastatin primary photoproduct formation

Extending the applications of circular dichroism in structure elucidation: aqueous environment breaks the symmetry of tartrate dianion

Factors Affecting Conformation of ( R,R )-Tartaric Acid Ester, Amide and Nitrile Derivatives. X-Ray Diffraction, Circular Dichroism, Nuclear Magnetic Resonance and Ab Initio Studies

Factors controlling the helicity and stacking ofN-(1,8-naphthaloyl)-2-aminobenzoic acid esters: interplay between weak hydrogen bonds, π–π stacking and dipolar interactions

Fluorinated phosphonate analogues of phenylalanine: Synthesis, X-ray and DFT studies

Gas-phase Conformational Analysis of (R,R)-Tartaric Acid, its Diamide, N,N,N′,N′- Tetramethyldiamide and Model Compounds

Generation of Low-Dimensional Architectures through the Self-Assembly of Pyromellitic Diimide Derivatives.

Ground- and excited-state double proton transfer in lumichrome/acetic acid system: theoretical and experimental approach

HYDROXYCARBOXYLIC ACIDS IN CHIRAL RECOGNITION: MODELING THE AMINE - HYDROXYCARBOXYLIC ACID INTERACTIONS*

Highly selective synthesis of substituted (E)-alkenylsilatranes via catalytic trans-silylation and mechanistic implications.

Human Body Fluid Ions In colchicine complexes ESI MS, MADLI MS, Spectroscopic, DFT Studies and Fungicidal Activity of colchicine complexes With Sodium, Potassium, Magnesium and calcium carbonates and Sulphates

Hydrosilylation vs. dehydrogenative silylation of styrene catalysed by iron(0) carbonyl complexes with multivinylsilicon ligands – Mechanistic implications

IA, database of known ligands of aminoacyl-tRNA synthetases

In search of excited-state proton transfer in the lumichrome dimer in the solid state: theoretical and experimental approach.

In silico prediction of SARS protease inhibitors by virtual high throughput screening.

Influence of O/S/Se Exchange on the Stability of 1,3,4-Selana(Thia/Oxa)Diazole-Palladium Complexes as Studied by Electrospray Ionization Mass Spectrometry

Intramolecular hydrogen exchange prior to methanol loss from protonated methyl benzoates bearing different ring substituents under CID conditions

Local dipole interactions induce helicity of (S)-2-butyl-N-(1,8-naphthaloyl)-2-aminobenzoate molecules containing 1,8-naphthalimide rings utilized as a column building blocks: X-ray and quantum mechanical studies

Mechanism of activation of an immunosuppressive drug: azathioprine. Quantum chemical study on the reaction of azathioprine with cysteine.

Mechanism of co-dimerization of vinylboronates with terminal alkynes catalyzed by ruthenium-hydride complex

Methyl group transfer upon gas phase decomposition of protonated methyl benzoate and similar compounds

Microwave-assisted one-pot synthesis of new ionic iridium complexes of [Ir(bzq)2(N^N)]+A- type and their selected electroluminescent properties

Modeling of purine derivatives transport across cell membranes based on their partition coefficient determination and quantum chemical calculations

Modeling of the Reaction of Azathioprine with the Hydroxide Anion

Modelling of potentially promising SARS protease inhibitors

Naphthalimides Selectively Inhibit the Activity of Bacterial, Replicative DNA Ligases and Display Bactericidal Effects against Tubercle Bacilli.

New type of bonding formed from an overlap between pi aromatic and pi C=O molecular orbitals stabilizes the coexistence in one molecule of the ionic and neutral meso-ionic forms of imidazopyridine

ON THE NEGLIGENT USE OF QUANTUM CHEMISTRY CALCULATIONS

Palindromes in proteins

Perfluorophenyl phosphonate analogues of aromatic amino acids: Synthesis, X-ray and DFT studies

Photoisomerization of fluorinated 1,3-dimethyl-5-propenyl uracils

Photoisomerization of fluorinated 1,3-dimethyl-5-propenyl uracils as a cycle of sequential reactions: Electrocyclization in its use in light-fueled nanomotors

Probing the shapes of chiral bis-(o-naphthalimidobenzoyl) systems using X-ray and circular dichroism methods

Protein effects on the O2binding to the active site of the methane monooxygenase: ONIOM studies

Quantum chemical studies on chameleonic ligand and its grid-type copper(I) and zinc(II) complexes

Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins.

Quantum chemical study of the mechanism of ethylene elimination in silylative coupling of olefins

Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers

Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).

Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP.

SEARCHING FOR PALINDROMIC SEQUENCES IN PRIMARY STRUCTURE OF PROTEINS

SEMIEMPIRICAL CONFORMATIONAL ANALYSIS OF (R,R) - TARTARIC ACID, ITS DIMETHYL DIESTER, DIAMIDE AND N, N, N', N'-TETRAMETHYL DIAMIDE. AB-INITIO CALCULATIONS OF SOME MODEL COMPOUNDS

Screening of a chemical library reveals novel PXR-activating pharmacologic compounds

Search for inhibitors of AminoAcyl-tRNA synthases by virtual click chemistry

Selectivity of major isoquinoline alkaloids from Chelidonium majus towards telomeric G-quadruplex: A study using a transition-FRET (t-FRET) assay

Selectivity of the complexation reactions of four regioisomeric methylcamphorquinoxaline ligands with gold(III): X-ray, NMR and DFT investigations

Self-Assembly and Characterization of Homo- and Heterodinuclear Complexes of Zinc(II) and Lanthanide(III) Ions with a Tridentate Schiff-Base Ligand

Spectroscopic, potentiometric and quantum-mechanical studies of S-(-)-nicotine complexes with Cu(II) ion.

Structural studies of malonaldehyde–glyoxal and malonaldehyde–methylglyoxal etheno adducts of adenine nucleosides based on spectroscopic methods and DFT-GIAO calculations

Studies on the reactions between the DNA bases and a model α,β-unsaturated oxoaldehyde

Syn- and anti-conformations of 5'-deoxy- and 5'-O-methyl-uridine 2',3'-cyclic monophosphate

Synthesis and Characterization of Rod Like Nano-sized Cobaltammine Complexes as Textile Dyeing Agents

Synthesis and anticancer activity of 5'-chloromethylphosphonates of 3'-azido-3'-deoxythymidine (AZT).

Synthesis and anticancer activity of some 5-fluoro-2'-deoxyuridine phosphoramidates

Synthesis, structural studies and stability of model cysteine containing DNA–protein cross-links