Strengths, Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations

by Filipe Teixeira, M. Natália D. S. Cordeiro
Published 2016-12-01

Alignment-Free Method to Predict Enzyme Classes and Subclasses

by Riccardo Concu, M. Natália D. S. Cordeiro
Published 2019-10-01

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

by Riccardo Concu, M. Natalia D. S. Cordeiro
Published 2016-07-01

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

by Amit Kumar Halder, M. Natália D. S. Cordeiro
Published 2021-04-01

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

by Ting Wang, Lili Tang, Feng Luan, M. Natália D. S. Cordeiro
Published 2018-10-01

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

by Iván González-Veloso, Nádia M. Figueiredo, M. Natália D. S. Cordeiro
Published 2021-09-01

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

by Michael González-Durruthy, Riccardo Concu, Juan M. Ruso, M. Natália D.S. Cordeiro
Published 2021-02-01

Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

by José L. C. Fajín, M. Natália D. S. Cordeiro, José R. B. Gomes
Published 2015-01-01

Interaction of Coumarin Phytoestrogens with ER_α and ER_β: A Molecular Dynamics Simulation Study

by Ting Wang, Yunfei Wang, Xuming Zhuang, Feng Luan, Chunyan Zhao, M. Natália D. S. Cordeiro
Published 2020-03-01

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

by Michael González-Durruthy, Riccardo Concu, Laura F. Osmari Vendrame, Ivana Zanella, Juan M. Ruso, M. Natália D.S. Cordeiro
Published 2020-11-01

Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach

by Patricia Ferreira Schopf, Ivana Zanella, M. Natália D. S. Cordeiro, Juan M. Ruso, Michael González-Durruthy, Mirkos Ortiz Martins
Published 2021-03-01

Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

by Valeria V. Kleandrova, Feng Luan, Humberto González-Díaz, Juan M. Ruso, André Melo, Alejandro Speck-Planche, M. Natália D.S. Cordeiro
Published 2014-12-01

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

by Yunierkis Perez-Castillo, Aminael Sánchez-Rodríguez, Eduardo Tejera, Maykel Cruz-Monteagudo, Fernanda Borges, M Natália D S Cordeiro, Huong Le-Thi-Thu, Hai Pham-The
Published 2018-01-01

Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization

by Pedro R. Magalhães, Miguel Machuqueiro, José G. Almeida, André Melo, M. Natália D. S. Cordeiro, Sandra Cabo Verde, Zeynep H. Gümüş, Irina S. Moreira, João D. G. Correia, Rita Melo
Published 2019-11-01