A. Morales-Bayuelo

发表

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors

Julio Caballero, R. Matute, A. Morales-Bayuelo, 2015, Journal of Molecular Modeling.

Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

R. Vivas-Reyes, A. Morales-Bayuelo, Verónica Valdiris, 2014 .

Theoretical model for the polarization molecular and Hückel treatment of PhosphoCyclopentadiene in an external electric field: Hirschfeld study

R. Vivas-Reyes, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2013, Journal of Mathematical Chemistry.

New insights of QTAIM and stress tensor to finding non-competitive/competitive torquoselectivity of cyclobutene.

Xiaobo Ji, Mehdi Pazhoohesh, Roya Momen, 2021, The Journal of chemical physics.

Discerning torquoselectivity in a series of cyclobutene ring‐opening reactions using quantum theory of atoms in molecules and stress tensor

Xiaobo Ji, Mehdi Pazhoohesh, Roya Momen, 2021, International Journal of Quantum Chemistry.

A vector-based representation of the chemical bond for predicting competitive and noncompetitive torquoselectivity of thermal ring-opening reactions

S. Jenkins, S. Kirk, Roya Momen, 2018, International Journal of Quantum Chemistry.

Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method

P. Chattaraj, G. Jana, A. Morales-Bayuelo, 2018, International Journal of Quantum Chemistry.

HQSAR and molecular docking studies of furanyl derivatives as adenosine A2A receptor antagonists

Julio Caballero, C. Muñoz-Gutiérrez, A. Morales-Bayuelo, 2016, Medicinal Chemistry Research.

Ultrasound-assisted synthesis of novel chalcone, heterochalcone and bis-chalcone derivatives and the evaluation of their antioxidant properties and as acetylcholinesterase inhibitors.

Margarita Gutiérrez, A. Galdámez, J. Henao, 2019, Bioorganic chemistry.

Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

R. Vivas-Reyes, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2014 .

Molecular quantum similarity studies and molecular properties of the tungsten intermediates [W6I14]2− clusters

R. Ramírez-Tagle, L. Alvarado-Soto, A. Morales-Bayuelo, 2020, Journal of Mathematical Chemistry.

Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2020, Heliyon.

Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKβ

Sajda Ashraf, Zaheer Ul-Haq, A. Morales-Bayuelo, 2020, Heliyon.

New Insights to Understand the CoMFA Analysis within the Density Functional Theory Framework

Roya Momen, A. Morales-Bayuelo, 2021, Journal of Biomedical Research & Environmental Sciences.

Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)

A. Morales-Bayuelo, 2016, Journal of Molecular Modeling.

Theoretical study of the chemical reactivity and molecular quantum similarity in a series of derivatives of 2-adamantyl-thiazolidine-4-one using density functional theory and the topo-geometrical superposition approach

Juan E. Torres, R. Vivas-Reyes, A. Morales-Bayuelo, 2012 .

Topological model to quantify the global reactivity indexes as local in Diels–Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)

R. Vivas-Reyes, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2012, Journal of Mathematical Chemistry.

Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2022, Journal of Molecular Modeling.

New molecular target insights about protein kinases of the Plasmodium falciparum. Using molecular docking and DFT-based reactivity descriptors

A. Morales-Bayuelo, A. Morales‐Bayuelo, 2017 .

HQSAR and molecular docking studies of furanyl derivatives as adenosine A2A receptor antagonists

Julio Caballero, A. Morales-Bayuelo, Camila Muñoz-Gutiérrez, 2016, Medicinal Chemistry Research.

New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2022, F1000Research.

Crystal structure and theoretical studies of 2-bromo-N-(2,4-difluorobenzyl)benzamide; intermediate for the synthesis of phenanthridinone

Margarita Gutiérrez, A. Galdámez, J. Henao, 2019, Chemical Data Collections.

A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

P. Chattaraj, G. Jana, A. Morales-Bayuelo, 2020, Structural Chemistry.

Synthesis of Pyrazolo-Fused 4-Azafluorenones in an Ionic Liquid. Mechanistic Insights by Joint Studies Using DFT Analysis and Mass Spectrometry

Xaviera A. López-Cortés, Margarita Gutiérrez, O. Forero-Doria, 2019, Catalysts.

Efficient synthesis and antioxidant activity of novel N-propargyl tetrahydroquinoline derivatives through the cationic Povarov reaction

Margarita Gutiérrez, Yeray A. Rodríguez Núñez, Arnold R. Romero Bohórquez, 2019, Heliyon.

New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function

Julio Caballero, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2015, Journal of Molecular Modeling.

Microwave-assisted synthesis, biological assessment, and molecular modeling of aza-heterocycles: Potential inhibitory capacity of cholinergic enzymes to Alzheimer's disease

Yeray A. Rodríguez Núñez, Margarita Gutiérrez, Jorge Trilleras, 2021, Journal of Molecular Structure.

Understanding the electronic reorganization in the thermal isomerization reaction of trans‐3,4‐dimethylcyclobutene. Origins of outward Pseudodiradical {2n + 2π} torquoselectivity

Alejandro Morales-Bayuelo, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2013 .

Chemical characterization and evaluation of the neuroprotective potential of Indigofera sessiliflora through in-silico studies and behavioral tests in scopolamine-induced memory compromised rats

S. Kaya, W. Ashraf, I. Imran, 2021, Saudi journal of biological sciences.

Distinguishing and quantifying the torquoselectivity in competitive ring‐opening reactions using the stress tensor and QTAIM

Lingling Wang, Ping Yang, Tianlv Xu, 2016, J. Comput. Chem..

New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2021, Heliyon.

Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors

Julio Caballero, Alejandro Morales-Bayuelo, Carlos Navarro-Retamal, 2018, Journal of Computer-Aided Molecular Design.

Three-dimensional quantitative structure-activity relationship CoMSIA/CoMFA and LeapFrog studies on novel series of bicyclo [4.1.0] heptanes derivatives as melanin-concentrating hormone receptor R1 antagonists.

R. Vivas-Reyes, A. Morales-Bayuelo, Hernan Ayazo, 2010, European journal of medicinal chemistry.