Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen

por Concu, Riccardo, Cordeiro, M. Natalia D. S.
Publicado 2016

Alignment-Free Method to Predict Enzyme Classes and Subclasses

por Concu, Riccardo, Cordeiro, M. Natália D. S.
Publicado 2019

AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery

por Halder, Amit Kumar, Cordeiro, M. Natália D. S.
Publicado 2021

Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

por Halder, Amit Kumar, Cordeiro, M. Natália D. S.
Publicado 2021

Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors

por Wang, Ting, Tang, Lili, Luan, Feng, Cordeiro, M. Natália D. S.
Publicado 2018

Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field

por González-Veloso, Iván, Figueiredo, Nádia M., Cordeiro, M. Natália D. S.
Publicado 2021

New Mechanistic Insights on Carbon Nanotubes’ Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches

por González-Durruthy, Michael, Concu, Riccardo, Ruso, Juan M., Cordeiro, M. Natália D. S.
Publicado 2021

Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations

por Darvas, Mária, Jorge, Miguel, Cordeiro, M. Natalia D. S., Kantorovich, Sofia S., Sega, Marcello, Jedlovszky, Pál
Publicado 2013

Interaction of Coumarin Phytoestrogens with ER(α) and ER(β): A Molecular Dynamics Simulation Study

por Wang, Ting, Wang, Yunfei, Zhuang, Xuming, Luan, Feng, Zhao, Chunyan, Cordeiro, M. Natália D. S.
Publicado 2020

Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures

por Halder, Amit Kumar, Haghbakhsh, Reza, Voroshylova, Iuliia V., Duarte, Ana Rita C., Cordeiro, M. Natalia D. S.
Publicado 2021

Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

por González-Durruthy, Michael, Concu, Riccardo, Vendrame, Laura F. Osmari, Zanella, Ivana, Ruso, Juan M., Cordeiro, M. Natália D. S.
Publicado 2020

Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

por Ferreira, Ricardo J., Bonito, Cátia A., Cordeiro, M. Natália D. S., Ferreira, Maria-José U., dos Santos, Daniel J. V. A.
Publicado 2017

Author Correction: Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

por Ferreira, Ricardo J., Bonito, Cátia A., Cordeiro, M. Natália D. S., Ferreira, Maria-José U., dos Santos, Daniel J. V. A.
Publicado 2018

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

por Perez-Castillo, Yunierkis, Sánchez-Rodríguez, Aminael, Tejera, Eduardo, Cruz-Monteagudo, Maykel, Borges, Fernanda, Cordeiro, M. Natália D. S., Le-Thi-Thu, Huong, Pham-The, Hai
Publicado 2018

Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity

por Bonito, Cátia A., Ferreira, Ricardo J., Ferreira, Maria-José. U., Gillet, Jean-Pierre, Cordeiro, M. Natália D. S., dos Santos, Daniel J. V. A.
Publicado 2020

Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson’s Disease Dual Target Ligands

por Perez-Castillo, Yunierkis, Helguera, Aliuska Morales, Cordeiro, M. Natália D. S., Tejera, Eduardo, Paz-y-Miño, Cesar, Sánchez-Rodríguez, Aminael, Borges, Fernanda, Cruz-Monteagudo, Maykel
Publicado 2017

Efficient and biologically relevant consensus strategy for Parkinson’s disease gene prioritization

por Cruz-Monteagudo, Maykel, Borges, Fernanda, Paz-y-Miño, Cesar, Cordeiro, M. Natália D. S., Rebelo, Irene, Perez-Castillo, Yunierkis, Helguera, Aliuska Morales, Sánchez-Rodríguez, Aminael, Tejera, Eduardo
Publicado 2016

Probing the Allosteric Modulation of P-Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P-Gp Inhibitors

por Bonito, Cátia A., Ferreira, Ricardo J., Ferreira, Maria-José. U., Durães, Fernando, Sousa, Emília, Gillet, Jean-Pierre, Cordeiro, M. Natália D. S., dos Santos, Daniel J. V. A.
Publicado 2023

Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A(2A)AR Dual Binding Scaffold

por Cruz-Monteagudo, Maykel, Borges, Fernanda, Cordeiro, M. Natália D. S., Helguera, Aliuska Morales, Tejera, Eduardo, Paz-y-Miño, Cesar, Sánchez-Rodríguez, Aminael, Perera-Sardiña, Yunier, Perez-Castillo, Yunierkis
Publicado 2017