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12 results in Authors: Teodorico Ramalho

Materials Chemistry

Working Paper

Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection

Victoria Benatto, João Paulo de Jesus, Alexandre de Castro, Letícia Assis, Teodorico Ramalho, Felipe A La Porta

Version 1 posted 02 August 2022

166

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Theoretical and Computational Chemistry

Working Paper

Exploring EPR Parameters of 187Re Complexes for Designing new MRI Probes: from the gas phase to solution and a model protein environment

Gustavo A. Andolpho, Elaine F. F. da Cunha, Teodorico C. Ramalho

Version 1 posted 12 September 2022

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Physical Chemistry

Working Paper

An improved protocol for the selection of structures from molecular dynamics of organic systems in solution: the value of investigating different wavelet families

Mateus Gonçalves, Arlan Gonçalves, Tanos Franca, Mozarte Santana, Elaine da Cunha, Teodorico de Ramalho

Version 1 posted 12 September 2022

148

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Theoretical and Computational Chemistry

Working Paper

Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest

Lucas dos Santos Azevedo Azevedo, Ingrid G. Prandi, Teodorico Ramalho

Version 1 posted 11 December 2019

288

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Catalysis

Working Paper

Methane Activation by CoOₘⁿ⁺ (n = 0, 1, 2; m= 1, 2): Reactivity Parameters, Electronic Properties and Binding Energy Analysis

Teodorico Ramalho

Version 1 posted 16 July 2019

514

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Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: from the force field development to biological application for Alzheimer's treatment

Camila Assis Tavares, Taináh Martins Resende Santos, Elaine Fontes Ferreira da Cunha, Teodorico de Castro Ramalho

Version 1 posted 22 December 2022

171

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Theoretical and Computational Chemistry

Working Paper

Theoretical Insights into the Effect of Halogenated Substituent on the Electronic Structure and Spectroscopic Properties of the Favipiravir Tautomeric Forms and Its Implications on the Treatment of COVID-19

Letícia Assis, Alexandre A. de Castro, João Paulo A. de Jesus, Teodorico Ramalho, Felipe La Porta

Version 1 posted 21 September 2020

888

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Citations

Physical Chemistry

Working Paper

Esterase 2 as a Fluorescent Biosensor for the Detection of Organophosphorus Compounds: Docking and Electronic Insights from Molecular Dynamics

Ingrid G. Prandi, Teodorico Ramalho, Tanos C.C. França

Version 1 posted 26 July 2019

456

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Citations

Theoretical and Computational Chemistry

Working Paper

Rationalizing the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization

Teodorico Ramalho, Daniel Leal, Leticia Braga

Version 1 posted 16 February 2022

188

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Theoretical and Computational Chemistry

Working Paper

Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field

Taináh Santos, Camila Tavares, Ander Pereira, Elaine Cunha, Teodorico Ramalho

Version 1 posted 27 March 2023

100

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12 results in Teodorico Ramalho in Authors: Teodorico Ramalho

Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection

Exploring EPR Parameters of 187Re Complexes for Designing new MRI Probes: from the gas phase to solution and a model protein environment

An improved protocol for the selection of structures from molecular dynamics of organic systems in solution: the value of investigating different wavelet families

Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest

Methane Activation by CoOₘⁿ⁺ (n = 0, 1, 2; m= 1, 2): Reactivity Parameters, Electronic Properties and Binding Energy Analysis

Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: from the force field development to biological application for Alzheimer's treatment

Theoretical Insights into the Effect of Halogenated Substituent on the Electronic Structure and Spectroscopic Properties of the Favipiravir Tautomeric Forms and Its Implications on the Treatment of COVID-19

Esterase 2 as a Fluorescent Biosensor for the Detection of Organophosphorus Compounds: Docking and Electronic Insights from Molecular Dynamics

Rationalizing the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization

Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field

12 results in Authors: Teodorico Ramalho