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In silico study of the encapsulation of α-tocopherol and α-tocotrienol vitamins E into cucurbit[7]uril

Chemical physics letters, 2023-09, Vol.826, p.140647, Article 140647

2023

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Molecular Dynamics and Metadynamics Simulations of the Cellulase Cel48F

Enzyme Research, 2014, Vol.2014 (2014), p.692738-7

2014

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Encapsulation of the Sulfur Compounds by Cucurbit[7]uril: A Quantum Chemistry Study

The journal of physical chemistry. B, 2018-12, Vol.122 (50), p.12107-12113

2018

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Synthesis and Fungicide Activity on Asperisporium caricae of Glycerol Derivatives Bearing 1,2,3-Triazole Fragments

Journal of agricultural and food chemistry, 2023-05, Vol.71 (18), p.6818-6829

2023

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Computational studies of the encapsulation of ibuprofen and paracetamol into cucurbit[7]uril

Computational and theoretical chemistry, 2021-12, Vol.1206, p.113465, Article 113465

2021

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Design and Synthesis of Eugenol Derivatives Bearing a 1,2,3-Triazole Moiety for Papaya Protection against Colletotrichum gloeosporioides

Journal of agricultural and food chemistry, 2024-06, Vol.72 (22), p.12459-12468

2024

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Theoretical study of greenhouse gases on the zirconium oxide nanotube surface

Chemical physics letters, 2020-04, Vol.745, p.137236, Article 137236

2020

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Theoretical investigations of human acetylcholinesterase inhibition efficiency by neurotoxic organophosphorus compounds

Chemical physics letters, 2018-08, Vol.706, p.82-86

2018

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Theoretical Investigations of the Herbicide Glyphosate Adsorption on the B12N12 Nanocluster

Orbital : The Electronic Journal of Chemistry, 2017-04, Vol.9 (3), p.175-180

2017

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Computational studies of acetylcholinesterase complexed with fullerene derivatives: a new insight for Alzheimer disease treatment

Journal of biomolecular structure & dynamics, 2016-06, Vol.34 (6), p.1307-1316

2016

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Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study

Eclética química, 2022-04, Vol.47 (1SI), p.57-62

2022

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Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study

Eclética química, 2022-04, Vol.47 (1SI), p.50-56

2022

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Cocaine electrooxidation behavior, mechanism, and kinetics on a carbon paste electrode chemically modified with a cobalt or copper Schiff base complex

Forensic chemistry, 2021-12, Vol.26, p.100363, Article 100363

2021

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Quantum chemistry studies of meta-tetra(hydroxyphenyl)chlorin (mTHPC) and its isomers

Journal of porphyrins and phthalocyanines, 2014-06, Vol.18 (6), p.465-470

2014

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Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening

Journal of biomolecular structure & dynamics, 2021-07, Vol.39 (11), p.3924-3933

2021

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Theoretical study of sarin adsorption on (12,0) boron nitride nanotube doped with silicon atoms

Chemical physics letters, 2020-01, Vol.738, p.136816, Article 136816

2020

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Theoretical studies of new PCPDTBT derivatives as possible electron donor on polymer solar cells

Chemical physics letters, 2021-03, Vol.766, p.138328, Article 138328

2021

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Theoretical studies of the adamantane-like [Ag24(trz)18]n nanocages with n = 0, +2, +4 and +6

Chemical physics letters, 2019-04, Vol.720, p.32-35

2019

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Molecular modeling of a polymer nanocomposite model in water and chloroform solvents

Computational and theoretical chemistry, 2016-09, Vol.1092, p.52-56

2016

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Computational studies of the Ca12O12, Ti12O12, Fe12O12 and Zn12O12 nanocage clusters

Chemical physics letters, 2015-08, Vol.634, p.25-28

2015

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Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study

Journal of biomolecular structure & dynamics, 2023-05, Vol.41 (7), p.3042-3051

2023

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Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study

Journal of biomolecular structure & dynamics, 2023-03, Vol.41 (5), p.1603-1616

2023

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Insights into β-amyloid transition prevention by cucurbit[7]uril from molecular modeling

Journal of biomolecular structure & dynamics, 2022, Vol.40 (20), p.9602-9612

2022

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Leishmanicidal activity and 4D quantitative structure–activity relationship and molecular docking studies of vanillin-containing 1,2,3-triazole derivatives

Future medicinal chemistry, 2024-01, Vol.16 (2), p.139-155

2024

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Solvation of Sodium Octanoate Micelles in Concentrated Urea Solution Studied by Means of Molecular Dynamics Simulations

The journal of physical chemistry. B, 2011-12, Vol.115 (49), p.14582-14590

2011

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In silico study of the encapsulation of α-tocopherol and α-tocotrienol vitamins E into cucurbit[7]uril

Molecular Dynamics and Metadynamics Simulations of the Cellulase Cel48F

Encapsulation of the Sulfur Compounds by Cucurbit[7]uril: A Quantum Chemistry Study

Synthesis and Fungicide Activity on Asperisporium caricae of Glycerol Derivatives Bearing 1,2,3-Triazole Fragments

Computational studies of the encapsulation of ibuprofen and paracetamol into cucurbit[7]uril

Design and Synthesis of Eugenol Derivatives Bearing a 1,2,3-Triazole Moiety for Papaya Protection against Colletotrichum gloeosporioides

Theoretical study of greenhouse gases on the zirconium oxide nanotube surface

Theoretical investigations of human acetylcholinesterase inhibition efficiency by neurotoxic organophosphorus compounds

Theoretical Investigations of the Herbicide Glyphosate Adsorption on the B12N12 Nanocluster

Computational studies of acetylcholinesterase complexed with fullerene derivatives: a new insight for Alzheimer disease treatment

Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study

Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study

Cocaine electrooxidation behavior, mechanism, and kinetics on a carbon paste electrode chemically modified with a cobalt or copper Schiff base complex

Quantum chemistry studies of meta-tetra(hydroxyphenyl)chlorin (mTHPC) and its isomers

Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening

Theoretical study of sarin adsorption on (12,0) boron nitride nanotube doped with silicon atoms

Theoretical studies of new PCPDTBT derivatives as possible electron donor on polymer solar cells

Theoretical studies of the adamantane-like [Ag24(trz)18]n nanocages with n = 0, +2, +4 and +6

Molecular modeling of a polymer nanocomposite model in water and chloroform solvents

Computational studies of the Ca12O12, Ti12O12, Fe12O12 and Zn12O12 nanocage clusters

Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study

Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study

Insights into β-amyloid transition prevention by cucurbit[7]uril from molecular modeling

Leishmanicidal activity and 4D quantitative structure–activity relationship and molecular docking studies of vanillin-containing 1,2,3-triazole derivatives

Solvation of Sodium Octanoate Micelles in Concentrated Urea Solution Studied by Means of Molecular Dynamics Simulations

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