Ariane Nunes-Alves

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
Agonists and Antagonists Show Different Unbinding Paths from the TLR8 Receptor.
J. Chem. Inf. Model.
Valerij Talagayev, Gerhard Wolber, Ariane Nunes-Alves
2025 J jnl
PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases.
J. Chem. Inf. Model.
Farzin Sohraby, Jing-Yao Guo, Ariane Nunes-Alves
2024 J jnl
Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase.
J. Chem. Inf. Model.
Farzin Sohraby, Ariane Nunes-Alves
2024 J jnl
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.
J. Chem. Inf. Model.
Ganna Gryn'ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth M. Merz Jr.
2024 J jnl
Recent Progress in Modeling and Simulation of Biomolecular Crowding and Condensation Inside Cells.
J. Chem. Inf. Model.
Apoorva Mathur, Rikhia Ghosh, Ariane Nunes-Alves
2023 J jnl
AlphaFold2 in Molecular Discovery.
J. Chem. Inf. Model.
Ariane Nunes-Alves, Kenneth M. Merz Jr.
2022 J jnl
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.
J. Chem. Inf. Model.
Thereza A. Soares, Ariane Nunes-Alves, Angelica Mazzolari, Fiorella Ruggiu, Guo-Wei Wei, Kenneth M. Merz Jr.
2021 J jnl
Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis.
J. Chem. Inf. Model.
Ariane Nunes-Alves, Fabian Ormersbach, Rebecca C. Wade
2020 J jnl
From Brazil to Germany: Challenges and Advantages.
J. Chem. Inf. Model.
Ariane Nunes-Alves
2020 J jnl
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry.
J. Chem. Inf. Model.
Angelica Mazzolari, Ariane Nunes-Alves, Habibah A. Wahab, Rommie E. Amaro, Zoe Cournia, Kenneth M. Merz Jr.
2020 J jnl
What Makes a Paper Be Highly Cited? 60 Years of the Journal of Chemical Information and Modeling.
J. Chem. Inf. Model.
Ariane Nunes-Alves, Angelica Mazzolari, Kenneth M. Merz Jr.
2014 J jnl
Ligand-Receptor Affinities Computed by an Adapted Linear Interaction Model for Continuum Electrostatics and by Protein Conformational Averaging.
J. Chem. Inf. Model.
Ariane Nunes-Alves, Guilherme Menegon Arantes