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Author

Stefan Doerr

Observed names: Doerr, Stefan, S Doerr, S. Doerr
Institution: Acellera (Spain)
ORCID: 0000-0002-8678-8657
Observed ORCID: 0000-0002-8678-8657
OpenAlex ID: A5026884193
DeepSite: protein-binding site predictor using 3D-convolutional neural networks
2017 · J Jiménez, S Doerr, et al. · Bioinformatics · 828
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HTMD: High-Throughput Molecular Dynamics for Molecular Discovery
2016 · S. Doerr, M. J. Harvey, et al. · Journal of Chemical Theory and Computation · 449
Complete protein–protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling
2017 · Nuria Plattner, Stefan Doerr, et al. · Nature Chemistry · 344
TorchMD: A Deep Learning Framework for Molecular Simulations
2021 · Stefan Doerr, Maciej Majewski, et al. · Journal of Chemical Theory and Computation · 246
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On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations
2014 · S. Doerr, G. De Fabritiis · Journal of Chemical Theory and Computation · 175
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics
2023 · Raimondas Galvelis, Alejandro Varela-Rial, et al. · Journal of Chemical Information and Modeling · 104
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A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
2019 · Raimondas Galvelis, Stefan Doerr, et al. · Journal of Chemical Information and Modeling · 87
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TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
2024 · Raul P. Pelaez, Guillem Simeon, et al. · Journal of Chemical Theory and Computation · 72
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AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations
2020 · Adrià Pérez, Pablo Herrera-Nieto, et al. · Journal of Chemical Theory and Computation · 55
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Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs
2018 · Noelia Ferruz, Stefan Doerr, et al. · Scientific Reports · 52
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High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD
2017 · Stefan Doerr, Toni Giorgino, et al. · Journal of Chemical Theory and Computation · 34
PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable Neural Networks
2022 · Alejandro Varela-Rial, Iain Maryanow, et al. · Journal of Chemical Information and Modeling · 33
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data
2024 · Mariona Torrens-Fontanals, Panagiotis Tourlas, et al. · Journal of Chemical Information and Modeling · 30
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Dimensionality reduction methods for molecular simulations
2017 · Doerr, Stefan, Ariz-Extreme, Igor, et al. · arXiv (Cornell University) · 30
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Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations
2014 · P. Bisignano, S. Doerr, et al. · Journal of Chemical Information and Modeling · 19
AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
2026 · Farr, Stephen E., Doerr, Stefan, et al. · arXiv (Cornell University) · 10
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Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability
2022 · Ioannis Andreadelis, Sofia Kiriakidi, et al. · The Journal of Physical Chemistry B · 9
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Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis
2026 · Carles Navarro, Mariona Torrens-Fontanals, et al. · Journal of Chemical Information and Modeling · 5
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Molecular dynamics dataset of barnase-barstar
2023 · Plattner, Nuria, Doerr, Stefan, et al. · Zenodo (CERN European Organization for Nuclear Research)
Evaluation of K-Ras4B dimer interfaces and the role of Raf effectors
2022 · Alexios Chatzigoulas, Ioannis Andreadelis, et al. · bioRxiv (Cold Spring Harbor Laboratory)
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Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability
2021 · Zoe Cournia, Ioannis Andreadelis, et al. · ChemRxiv
Protein Folding of Villin by Acellera
2020 · Fabritiis, Gianni De, Doerr, Stefan · Figshare
Villin PDB file
2020 · Doerr, Stefan · Figshare
thrombin_trajs.tar.gz
2020 · Doerr, Stefan · Figshare
thrombin-Piperidine PDB file
2020 · Doerr, Stefan · Figshare
Works count: 36
Citation count: 2,586
H-index: 15
I10-index: 16
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