Ariane Alves-Nunes

Berlin, BE 10623, Germany

Last Updated: 09/26/2026

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Found 30 publications

Mapping the Molecular Universe: Exploring Chemical Compound Space by Multiscale High-Throughput Screening and Machine Learning.

Mapping the Molecular Universe: Exploring Chemical Compound Space by Multiscale High-Throughput Screening and Machine Learning.

Journal: Journal of chemical information and modeling

Published: June 22, 2026

Recent advances in modeling and simulation of biological phenomena in crowded and cellular environments.

Recent advances in modeling and simulation of biological phenomena in crowded and cellular environments.

Journal: Current opinion in structural biology

Published: March 30, 2026

Where do we go from here? Current state of drug-target binding kinetics and a roadmap to their establishment in drug discovery campaigns.

Where do we go from here? Current state of drug-target binding kinetics and a roadmap to their establishment in drug discovery campaigns.

Journal: Drug discovery today

Published: February 25, 2026

Molecular Glues Stabilize Water-Mediated Hydrogen Bonds in Ternary Complexes.

Molecular Glues Stabilize Water-Mediated Hydrogen Bonds in Ternary Complexes.

Journal: Chemphyschem : a European journal of chemical physics and physical chemistry

Published: October 20, 2025

Symmetric Ligand Binding Pathways and Dual-State Bottleneck in [NiFe] Hydrogenases from Unbiased Molecular Dynamics.

Symmetric Ligand Binding Pathways and Dual-State Bottleneck in [NiFe] Hydrogenases from Unbiased Molecular Dynamics.

Journal: The journal of physical chemistry letters

Published: July 29, 2025

Agonists and Antagonists Show Different Unbinding Paths from the TLR8 Receptor.

Agonists and Antagonists Show Different Unbinding Paths from the TLR8 Receptor.

Journal: Journal of chemical information and modeling

Published: July 09, 2025

Mechanisms of PfDNMT2 inhibition and PfATP6-mediated resistance to the antimalarial candidate SC83288 in Plasmodium falciparum.

Mechanisms of PfDNMT2 inhibition and PfATP6-mediated resistance to the antimalarial candidate SC83288 in Plasmodium falciparum.

Journal: Nature communications

Published: March 26, 2025

Riboflavin metabolism shapes FSP1-driven ferroptosis resistance.

Riboflavin metabolism shapes FSP1-driven ferroptosis resistance.

Journal: Nature cell biology

Published: February 08, 2025

PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases.

PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases.

Journal: Journal of chemical information and modeling

Published: January 07, 2025

Recent Progress in Modeling and Simulation of Biomolecular Crowding and Condensation Inside Cells.

Recent Progress in Modeling and Simulation of Biomolecular Crowding and Condensation Inside Cells.

Journal: Journal of chemical information and modeling

Published: December 11, 2024

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.

Journal: Journal of chemical information and modeling

Published: August 12, 2024

Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase.

Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase.

Journal: Journal of chemical information and modeling

Published: May 10, 2024

Showing 1-12 of 30

Last Updated: 09/26/2026