List of works - Teodorico C Ramalho

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

scientific article published on 17 November 2011

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

scientific article published on 23 May 2009

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

scientific article published on 21 January 2014

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

scientific article

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

scientific article published on 15 December 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

scientific article published on 01 December 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.

scientific article published on 12 February 2011

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

scientific article published on 16 September 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.

scientific article

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

scientific article published on 19 January 2012

Conformational Exploration of Enflurane in Solution and in a Biological Environment

scientific article published on 13 October 2015

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

scientific article

Construction and assessment of reaction models between F1F0-synthase and organotin compounds: molecular docking and quantum calculations ⬇️

scientific article published on October 2, 2012

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

scientific article published on 09 August 2012

Cover Image

scientific article published on 15 March 2021

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

scientific article published on 08 September 2020

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

scientific article

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

scientific article published on 02 January 2019

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

scientific article

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

scientific article published on 27 November 2015

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

scientific article

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

scientific article

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

scientific article published on 02 November 2019

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

scientific article

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

scientific article published on 01 June 2014

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

scientific article published on 03 December 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

scientific article published on 12 April 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.

scientific article published on 13 July 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.

scientific article

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

scientific article published on 8 February 2016

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

scientific article

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

scientific article

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

scientific article published in January 2016

Molecular Modeling Studies of Yersinia pestis Dihydrofolate Reductase ⬇️

scientific article published on October 1, 2011

Molecular Modeling ofMycobacterium TuberculosisdUTpase: Docking and Catalytic Mechanism Studies ⬇️

scientific article published on June 1, 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

scientific article published on 01 December 2019

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

scientific article

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

scientific article published on 29 April 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

scientific article published on 11 January 2011

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

scientific article published on 14 August 2010

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

scientific article

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

scientific article

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

scientific article published on 31 May 2018

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

scientific article published on 7 November 2015

QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents

scientific article published on 13 September 2018

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

scientific article published on 25 August 2015

QSAR and Docking Studies of HCV NS3 Serine Protease Inhibitors ⬇️

scientific article published on September 1, 2013

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

scientific article published on 7 August 2010

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

scientific article published on 25 March 2013

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

scientific article

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

scientific article published on 14 August 2004

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

scientific article published on 6 October 2017

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

scientific article published on 15 December 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

scientific article published on 19 September 2014

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

scientific article

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

scientific article published on 07 May 2018

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

scientific article published on 30 January 2016

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

scientific article

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

scientific article published on 11 October 2017

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

scientific article published on September 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.

scientific article

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

scientific article published in April 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.

scientific article

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

scientific article

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

scientific article published on 4 February 2011

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

scientific article

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

scientific article

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

scientific article published on 01 February 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

scientific article published on 14 March 2017

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

scientific article published on 30 May 2016

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

scientific article published on 05 September 2020

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

scientific article published on 25 April 2017

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

scientific article published on 23 October 2015

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

scientific article published on 08 January 2020

List of works by 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 between F1F0-synthase and organotin compounds: molecular docking and quantum calculations ⬇️

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 of Yersinia pestis Dihydrofolate 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 HCV NS3 Serine Protease 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