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Ariane Nunes-Alves

Lead Researcher

Brazilian Center for Research in Energy and Materials

Brazil

Research Interests

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Professors in Pharmaceutical Chemistry

Articles (20)

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2026

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2026

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2026

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2023

Collaborators (11)

Farzin Sohraby

Technische Universität Berlin

GERMANY

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Ganna Gryn'ova

Associate Professor of Computational Chemistry

University of Birmingham

UNITED KINGDOM

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Marcus Conrad

Distinguished Professor

Tohoku University

JAPAN

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Thereza A. Soares

Professor Titular

University of Sao Paulo

BRAZIL

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John Kitchin

Professor

Carnegie Mellon University

UNITED STATES

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Martin Eilers

Professor

University of Würzburg

GERMANY

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Pascal Friederich

Juniorprofessor

Karlsruhe Institute of Technology

GERMANY

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Michael Lanzer

Professor of Parasitology

UniversitätsKlinikum Heidelberg

GERMANY

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Kenneth Merz

Michigan State University

UNITED STATES

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Carolin Müller

Assistant Professor

University of Erlangen-Nuremberg

GERMANY

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Kevin Naidoo

Professor

University of Cape Town

SOUTH AFRICA

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Ariane Nunes-Alves

Research Interests

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Articles (20)

Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and Molecular Modeling

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

Riboflavin metabolism shapes FSP1-driven ferroptosis resistance.

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

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

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

Molecular Glues Stabilize Water‐Mediated Hydrogen Bonds in Ternary Complexes

Leveraging active site information for deep learning prediction of enzyme–substrate Michaelis constants

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

Agonists and Antagonists Show Different Unbinding Paths from the TLR8 Receptor

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

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

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

Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD

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

pH-dependence of the Plasmodium falciparum chloroquine resistance transporter is linked to the transport cycle

AlphaFold2 in Molecular Discovery

Advances in computational methods for ligand binding kinetics

4-Hydroxynonenal impairs miRNA maturation in heart failure via Dicer post-translational modification

A community effort in SARS-CoV-2 drug discovery

Collaborators (11)

Farzin Sohraby

Ganna Gryn'ova

Marcus Conrad

Thereza A. Soares

John Kitchin

Martin Eilers

Pascal Friederich

Michael Lanzer

Kenneth Merz

Carolin Müller

Kevin Naidoo

Make your next move.