Lista de obras - Teodorico C Ramalho - Dominio Público Uruguay

1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?

artículo científico publicado en 2011

3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes.

artículo científico publicado en 2009

99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex

artículo científico publicado en 2014

A Molecular Dynamics of Cold Neutral Atoms Captured by Carbon Nanotube Under Electric Field and Thermal Effect as a Selective Atoms Sensor

artículo científico publicado en 2015

A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics.

artículo científico publicado en 2004

A versatile low temperature solid-state synthesis of vanadium nitride (VN) via a “guanidinium-route”: experimental and theoretical studies from the key-intermediate to the final product

artículo científico publicado en 2012

Alkyl Group Effect on the Conformational Isomerism oftrans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations

article

Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation.

artículo científico publicado en 2011

Application of 4D-QSAR studies to a series of benzothiophene analogs.

artículo científico publicado en 2014

Asymmetric identity S N 2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers

article published in 2017

Biotransformation of disperse dyes using nitroreductase immobilized on magnetic particles modified with tosyl group: Identification of products by LC-MS-MS and theoretical studies conducted with DNA

scholarly article by Jefferson Honorio Franco et al published November 2018 in Environmental Pollution

Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalyst.

artículo científico publicado en 2015

Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols.

artículo científico publicado en 2012

Conformational Exploration of Enflurane in Solution and in a Biological Environment

artículo científico publicado en 2015

Conformational analysis of 1-chloro- and 1-bromo-2-propanol

artículo científico publicado en 2013

Construction and assessment of reaction models of Class I EPSP synthase. Part II: investigation of the EPSP ketal

artículo científico publicado en 2012

Cover Image

artículo científico publicado en 2021

Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study

artículo científico publicado en 2020

Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox

artículo científico publicado en 2014

Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox - Part II

artículo científico publicado en 2018

Detection of Chemical Weapon Agents Using Spectroscopic Probes: A Computational Study

scientific article published in 2020

Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data

article

Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data

artículo científico publicado en 2010

Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase.

artículo científico publicado en 2015

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers.

artículo científico publicado en 2015

Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants

artículo científico publicado en 2016

Exploring Through-Space Spin-Spin Couplings for Quantum Information Processing: Facing the Challenge of Coherence Time and Control Quantum States

scientific article published on 06 February 2019

First Attempts of the Use of 195Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis

artículo científico publicado en 2019

First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

artículo científico publicado en 2012

Flagella Interacting with a Carbon Nanowire with the Variation of Time and Initial Temperature

artículo científico publicado en 2014

Future Therapeutic Perspectives into the Alzheimer's Disease Targeting the Oxidative Stress Hypothesis

artículo científico publicado en 2019

F···HO intramolecular hydrogen bond as the main transmission mechanism for 1hJF,H(O) coupling constant in 2′-fluoroflavonol

article

Hybrid Materials Based on Magnetic Iron Oxides with Benzothiazole Derivatives: A Plausible Potential Spectroscopy Probe

artículo científico publicado en 2021

Hydrophobic Noncovalent Interactions of Inosine-Phenylalanine: A Theoretical Model for Investigating the Molecular Recognition of Nucleobases

article

In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil.

artículo científico publicado en 2008

Insights into the pharmaceuticals and mechanisms of neurological orphan diseases: Current Status and future expectations

Insights on the solubility of CO2 in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide from the microscopic point of view.

artículo científico publicado en 2013

Interactions fulvate-metal (Zn²⁺, Cu²⁺ and Fe²⁺): theoretical investigation of thermodynamic, structural and spectroscopic properties.

artículo científico publicado en 2016

Ionic desorption in PMMA-gamma-Fe2O3 hybrid materials induced by fast electrons: an experimental and theoretical investigation.

artículo científico publicado en 2013

Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin.

artículo científico publicado en 2016

Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase

artículo científico publicado en 2016

Molecular Modeling Studies ofYersinia pestisDihydrofolate Reductase ⬇️

artículo científico publicado el 1 de octubre de 2011

Molecular Modeling ofMycobacterium TuberculosisdUTpase: Docking and Catalytic Mechanism Studies ⬇️

artículo científico publicado el 1 de junio de 2011

Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach

artículo científico publicado en 2019

Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis

artículo científico publicado en 2014

Non-conventional compounds with potential therapeutic effects against Alzheimer's disease

artículo científico publicado en 2019

On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept

scientific article published on 01 January 2006

Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions

artículo científico publicado en 2011

Photocatalytic degradation of methylene blue by TiO2-Cu thin films: theoretical and experimental study.

artículo científico publicado en 2010

Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

artículo científico publicado en 2016

Probing NMR parameters, structure and dynamics of 5-nitroimidazole derivatives. Density functional study of prototypical radiosensitizers.

artículo científico publicado en 2005

Probing long-range spin-spin coupling constants in 2-halo-substituted cyclohexanones and cyclohexanethiones: The role of solvent and stereoelectronic effects

artículo científico publicado en 2018

QSAR Models Guided by Molecular Dynamics Applied to Human Glucokinase Activators.

artículo científico publicado en 2015

QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents

artículo científico publicado en 2018

QSAR analysis of nicotinamidic compounds and design of potential Bruton's tyrosine kinase (Btk) inhibitors.

artículo científico publicado en 2015

QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides.

artículo científico publicado en 2010

Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods.

artículo científico publicado en 2013

Single and double ionization of the camphor molecule excited around the C 1s edge.

artículo científico publicado en 2014

Solvent effects on13C and15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study

artículo científico publicado en 2004

Soybean peroxidase immobilized on δ-FeOOH as new magnetically recyclable biocatalyst for removal of ferulic acid

artículo científico publicado en 2017

Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS.

artículo científico publicado en 2014

Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C–H bond activation

Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study

artículo científico publicado en 2014

Synthesis and antiproliferative activity of 8-hydroxyquinoline derivatives containing a 1,2,3-triazole moiety.

artículo científico publicado en 2014

Synthesis, Biological Evaluation, and Docking Studies of Novel Bisquaternary Aldoxime Reactivators on Acetylcholinesterase and Butyrylcholinesterase Inhibited by Paraoxon

artículo científico publicado en 2018

Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives.

artículo científico publicado en 2016

The natural flavone fukugetin as a mixed-type inhibitor for human tissue kallikreins.

artículo científico publicado en 2016

The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study

artículo científico publicado en 2017

The search for new COX-2 inhibitors: a review of 2002 - 2008 patents

artículo científico publicado en 2009

The search for new DHFR inhibitors: a review of patents, January 2001 – February 2005

article

Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity

scientific article published on 09 April 2020

Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication.

artículo científico publicado en 2018

Theoretical Thermodynamics Study of Polyamidoamine Deposited Around a Nanotube as Motor Controlled by Light and Under Temperature Effect

artículo científico publicado en 2015

Theoretical and experimental13C and15N NMR investigation of guanylhydrazones in solution

article

Theoretical and infrared studies on the conformational isomerism of trans-2-bromo-alkoxycyclohexanes

scientific article published on 23 June 2011

Theoretical evaluation of adiabatic and vertical electron affinity of some radiosensitizers in solution using FEP, ab initio and DFT methods.

artículo científico publicado en 2004

Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution

artículo científico publicado en 2014

Theoretical study of specific solvent effects on the optical and magnetic properties of copper(II) acetylacetonate.

artículo científico publicado en 2011

Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug.

artículo científico publicado en 2011

Thermal and solvent effects on the NMR and UV parameters of some bioreductive drugs.

artículo científico publicado en 2005

Thermodynamic Framework of the Interaction between Protein and Solvent Drives Protein Folding ⬇️

artículo científico publicado el 1 de febrero de 2011

Thermodynamic framework of hydrophobic/electrostatic interactions

scientific article published on 09 January 2013

Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine

artículo científico publicado en 2017

Towards understanding the mechanism of action of antibacterial N-alkyl-3-hydroxypyridinium salts: Biological activities, molecular modeling and QSAR studies

artículo científico publicado en 2016

Understanding the Interaction Modes and Reactivity of Trimedoxime toward MmAChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects

artículo científico publicado en 2020

Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles.

artículo científico publicado en 2017

Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis

artículo científico publicado en 2015

Δ-FeOOH as Support for Immobilization Peroxidase: Optimization via a Chemometric Approach

scientific article published on 08 January 2020

Lista de obras de Teodorico C Ramalho

1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?

3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes.

99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex

A Molecular Dynamics of Cold Neutral Atoms Captured by Carbon Nanotube Under Electric Field and Thermal Effect as a Selective Atoms Sensor

A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics.

A versatile low temperature solid-state synthesis of vanadium nitride (VN) via a “guanidinium-route”: experimental and theoretical studies from the key-intermediate to the final product

Alkyl Group Effect on the Conformational Isomerism oftrans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations

Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation.

Application of 4D-QSAR studies to a series of benzothiophene analogs.

Asymmetric identity S N 2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers

Biotransformation of disperse dyes using nitroreductase immobilized on magnetic particles modified with tosyl group: Identification of products by LC-MS-MS and theoretical studies conducted with DNA

Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalyst.

Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols.

Conformational Exploration of Enflurane in Solution and in a Biological Environment

Conformational analysis of 1-chloro- and 1-bromo-2-propanol

Construction and assessment of reaction models of Class I EPSP synthase. Part II: investigation of the EPSP ketal

Cover Image

Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study

Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox

Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox - Part II

Detection of Chemical Weapon Agents Using Spectroscopic Probes: A Computational Study

Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data

Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data

Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase.

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers.

Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants

Exploring Through-Space Spin-Spin Couplings for Quantum Information Processing: Facing the Challenge of Coherence Time and Control Quantum States

First Attempts of the Use of 195Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis

First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

Flagella Interacting with a Carbon Nanowire with the Variation of Time and Initial Temperature

Future Therapeutic Perspectives into the Alzheimer's Disease Targeting the Oxidative Stress Hypothesis

F···HO intramolecular hydrogen bond as the main transmission mechanism for 1hJF,H(O) coupling constant in 2′-fluoroflavonol

Hybrid Materials Based on Magnetic Iron Oxides with Benzothiazole Derivatives: A Plausible Potential Spectroscopy Probe

Hydrophobic Noncovalent Interactions of Inosine-Phenylalanine: A Theoretical Model for Investigating the Molecular Recognition of Nucleobases

In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil.

Insights into the pharmaceuticals and mechanisms of neurological orphan diseases: Current Status and future expectations

Insights on the solubility of CO2 in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide from the microscopic point of view.

Interactions fulvate-metal (Zn²⁺, Cu²⁺ and Fe²⁺): theoretical investigation of thermodynamic, structural and spectroscopic properties.

Ionic desorption in PMMA-gamma-Fe2O3 hybrid materials induced by fast electrons: an experimental and theoretical investigation.

Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin.

Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase

Molecular Modeling Studies ofYersinia pestisDihydrofolate Reductase ⬇️

Molecular Modeling ofMycobacterium TuberculosisdUTpase: Docking and Catalytic Mechanism Studies ⬇️

Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach

Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis

Non-conventional compounds with potential therapeutic effects against Alzheimer's disease

On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept

Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions

Photocatalytic degradation of methylene blue by TiO2-Cu thin films: theoretical and experimental study.

Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

Probing NMR parameters, structure and dynamics of 5-nitroimidazole derivatives. Density functional study of prototypical radiosensitizers.

Probing long-range spin-spin coupling constants in 2-halo-substituted cyclohexanones and cyclohexanethiones: The role of solvent and stereoelectronic effects

QSAR Models Guided by Molecular Dynamics Applied to Human Glucokinase Activators.

QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents

QSAR analysis of nicotinamidic compounds and design of potential Bruton's tyrosine kinase (Btk) inhibitors.

QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides.

Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods.

Single and double ionization of the camphor molecule excited around the C 1s edge.

Solvent effects on13C and15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study

Soybean peroxidase immobilized on δ-FeOOH as new magnetically recyclable biocatalyst for removal of ferulic acid

Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS.

Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C–H bond activation

Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study

Synthesis and antiproliferative activity of 8-hydroxyquinoline derivatives containing a 1,2,3-triazole moiety.

Synthesis, Biological Evaluation, and Docking Studies of Novel Bisquaternary Aldoxime Reactivators on Acetylcholinesterase and Butyrylcholinesterase Inhibited by Paraoxon

Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives.

The natural flavone fukugetin as a mixed-type inhibitor for human tissue kallikreins.

The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study

The search for new COX-2 inhibitors: a review of 2002 - 2008 patents

The search for new DHFR inhibitors: a review of patents, January 2001 – February 2005

Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity

Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication.

Theoretical Thermodynamics Study of Polyamidoamine Deposited Around a Nanotube as Motor Controlled by Light and Under Temperature Effect

Theoretical and experimental13C and15N NMR investigation of guanylhydrazones in solution

Theoretical and infrared studies on the conformational isomerism of trans-2-bromo-alkoxycyclohexanes

Theoretical evaluation of adiabatic and vertical electron affinity of some radiosensitizers in solution using FEP, ab initio and DFT methods.

Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution

Theoretical study of specific solvent effects on the optical and magnetic properties of copper(II) acetylacetonate.

Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug.