Stefan Doerr

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 11

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Nature chemistry

The journal of physical chemistry. B

Acellera Ltd.

Universitat Pompeu Fabra (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Acellera Ltd. Oct 01 2016

Spain

Researcher

Universitat Pompeu Fabra Oct 01 2016

Spain

Post-doctoral position :: GRIB

Education History

Universitat Pompeu Fabra Sep 01 2013 - Sep 16 2016

Spain

PHD :: Experimental and Health Sciences

Publications

Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation 20 (10) (2024)
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation (2024)
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation 20 (10) (2024)
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation (2024)
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E Markland, John D Chodera, Gianni De Fabritiis
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. Journal of chemical information and modeling (2023)
Ioannis Andreadelis, Sofia Kiriakidi, Christos Lamprakis, Anastasia Theodoropoulou, Stefan Doerr, Alexios Chatzigoulas, John Manchester, Camilo Velez-Vega, José S Duca, Zoe Cournia
Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability. The journal of physical chemistry. B 126 (7) (2022)
Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noe, Toni Giorgino, Gianni De Fabritiis
TorchMD: A Deep Learning Framework for Molecular Simulations. Journal of chemical theory and computation 17 (4) (2021)
Adrià Pérez, Pablo Herrera-Nieto, Stefan Doerr, Gianni De Fabritiis
AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations. Journal of chemical theory and computation 16 (7) (2020)
Raimondas Galvelis, Stefan Doerr, João M Damas, Matt J Harvey, Gianni De Fabritiis
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning. Journal of chemical information and modeling 59 (8) (2019)
Stefan Doerr, Toni Giorgino, Gerard Martínez-Rosell, João M Damas, Gianni De Fabritiis
High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD. Journal of chemical theory and computation 13 (9) (2017)
Nuria Plattner, Stefan Doerr, Gianni De Fabritiis, Frank Noé
Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling. Nature chemistry 9 (10) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Stefan Doerr