M. Natália D. S. Cordeiro

University of Porto

56H指数

469论文数

1.2W被引数

收录论文 187

发表时间

The Role of Knowledge Representation & Reasoning in Deciphering Chemical Complexity 知识表示和推理在破译化学复杂性中的作用

Wiley Interdisciplinary Reviews-Computational Molecular Science

IF27

2026-09-01

PREAI

José Ferraz-Caetano; Filipe Teixeira; M. Natália D. S. Cordeiro

Ionic Liquid Mixture–Electrode Interface: Size-Dependent Competition between Ions Determines Capacitance 离子液体混合物-电极界面：离子尺寸依赖性竞争决定电容

The Journal of Physical Chemistry C

IF3.2

2026-03-12

OAAI

Iuliia V. Voroshylova; Vladislav B. Ivanistsev; M. Natália D. S. Cordeiro

Computational Phenotypic Drug Discovery for Anticancer Chemotherapy: PTML Modeling of Multi-Cell Inhibitors of Colorectal Cancer Cell Lines 计算表型药物发现用于抗癌化疗：PTML模型对结直肠癌细胞系多细胞抑制剂的建模

International Journal of Molecular Sciences

IF4.9

2026-03-03

OAAI

Alejandro Speck-Planche; M. Natália D. S. Cordeiro

Inverse ligand design: a generative data-driven model for optimizing vanadyl-based epoxidation catalysts 逆配体设计：一种用于优化钒酰基基环氧化催化剂的生成式数据驱动模型

Journal of Catalysis

IF6.5

2025-11-06

OAAI

José Ferraz-Caetano; Filipe Teixeira; M. Natália D.S. Cordeiro; Tomoyuki Miyao

Computational and spectrofluorimetric validation on glyphosate interactions with zebrafish acetylcholinesterase: Mechanistic and ecotoxicological implications 计算和光谱荧光法验证草甘膦与斑马鱼乙酰胆碱酯酶的相互作用：机制和生态毒理学意义

Toxicology in Vitro

IF2.7

2025-08-14

PREAI

Andressa Rubim Lopes; Michael González-Durruthy; Maria Natália D.S. Cordeiro; Ana S. Moura; Ramón Rial; Juan M. Ruso; Juliana Zomer Sandrini; Carlos Eduardo da Rosa; Camila de Martinez Gaspar Martins

Interactions of β-lactam antibiotics with bovine serum albumin: An experimental and convolutional multi-conformational model β-内酰胺类抗生素与牛血清白蛋白的相互作用：实验与卷积多构象模型

Journal of Molecular Liquids

IF5.2

2025-07-22

PREAI

Michael González-Durruthy; Ramón Rial; Sabina Arias; Natalia Hassan; M. Natália D.S. Cordeiro; Juan M. Ruso

Interactions of Protein with Grafted Poly(ethylene oxide) Layer in Two Setups: A Molecular Dynamics Simulation Study 蛋白质与接枝聚(ethylene oxide)层在两种设置中的相互作用：一项分子动力学模拟研究

Biomacromolecules

IF5.4

2025-07-18

PREAI

Tomáš Hrivnák; Dušan Račko; M. Natália D. S. Cordeiro; Zuzana Benková

Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation 钒催化环氧化反应的优化：机器学习驱动的产率预测与数据增强

Journal of Chemical Information and Modeling

IF5.3

2025-06-24

PREAI

José Ferraz-Caetano; Filipe Teixeira; M. Natália D. S. Cordeiro

Perturbation-Theory Machine Learning for Multi-Target Drug Discovery in Modern Anticancer Research 扰动理论机器学习在当代抗癌研究中的多靶点药物发现

CURRENT ISSUES IN MOLECULAR BIOLOGY

IF3

2025-04-25

OAAI

Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S.; Speck-Planche, Alejandro

Machine Learning-Guided Prediction of Activation Energies for Catalyst Design in the Water Gas Shift Reaction

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2025-03-01

PREAI

Fajin, Jose L. C.; Halder, Amit Kumar; Cordeiro, M. Natalia D. S.

Properties and interactions of magnetic ionic Liquids: Focus on greenhouse gas capture from MD simulations 磁性离子液体的性质和相互作用: 从MD模拟关注温室气体捕获

SEPARATION AND PURIFICATION TECHNOLOGY

IF9

2025-03-01

OAAI

Figueiredo, Nadia M.; Voroshylova, Iuliia V.; Ferreira, Elisabete S. C.; Fonseca, Andreia da Palma; Marques, Jorge M. C.; Cordeiro, M. Natalia D. S.

In Silico Approach for Antibacterial Discovery: PTML Modeling of Virtual Multi-Strain Inhibitors Against Staphylococcus aureus

PHARMACEUTICALS

IF4.8

2025-01-31

OAAI

Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S.; Speck-Planche, Alejandro

Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study

MOLECULES

IF4.6

2025-01-27

OAAI

Voroshylova, Iuliia V.; Ferreira, Elisabete S. C.; Cordeiro, M. Natalia D. S.

Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2024-09-01

OAAI

Fileti, Eudes Eterno; Voroshylova, Iuliia V.; Ferreira, Elisabete S. C.; Cordeiro, M. Natalia D. S.; Malaspina, Thaciana

Glycerol conversion into added-value products on Ni-Cu based catalysts: Investigating mechanistic variations via catalyst modulation

MOLECULAR CATALYSIS

IF4.9

2024-05-01

OAAI

Fajin, Jose L. C.; Cordeiro, M. Natalia D. S.

Exploring hydrogen binding and activation on transition metal-modified circumcoronene

CARBON LETTERS

IF5.8

2024-03-18

OAAI

Muellerova, Simona; Malcek, Michal; Bucinsky, Lukas; Cordeiro, Maria Natalia Dias Soeiro

Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study 基于氯化胆碱的低共熔溶剂乙醇与金表面的界面探测: 分子动力学模拟研究

SURFACES AND INTERFACES

IF6.3

2024-03-01

OAAI

Ferreira, Elisabete S. C.; Voroshylova, Iuliia V.; Cordeiro, M. Natalia D. S.

Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

PHARMACEUTICALS

IF4.8

2024-02-19

OAAI

Mondal, Ismail; Halder, Amit Kumar; Pattanayak, Nirupam; Mandal, Sudip Kumar; Cordeiro, Maria Natalia D. S.

Renewable hydrogen production from biomass derivatives or water on trimetallic based catalysts 在三金属基催化剂上从生物质衍生物或水生产可再生氢气

RENEWABLE & SUSTAINABLE ENERGY REVIEWS

IF16.3

2024-01-01

OAAI

Fajin, Jose L. C.; Cordeiro, M. Natalia D. S.

Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2023-11-01

OAAI

Malaspina, Thaciana; V. Voroshylova, Iuliia; Cordeiro, M. Natalia D. S.; Fileti, Eudes Eterno

研究方向