Concepedia

Stefan Doerr

SD

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Publications

13

Citations

2.5K

H-Index

13

Active since

2014

Affiliations

Universitat Pompeu Fabra(Current)

Institució Catalana de Recerca i Estudis Avançats

Barcelona Biomedical Research Park

Acellera (Spain)

Freie Universität Berlin

Stefan Doerr is an author at Universitat Pompeu Fabra specializing in molecular simulation, molecular dynamics, and computational chemistry.

Publications per year

2014–2024

13

Publications

13

DeepSite: protein-binding site predictor using 3D-convolutional neural networks

Stefan Doerr, Gérard Martinez, Alexander Rose et al. · Bioinformatics · 2017 · 829 citations · Full text

Life Sciences, Bioinformatics, Drug Design +12

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery

Stefan Doerr, M J Harvey, Frank Noé et al. · Journal of Chemical Theory and Computation · 2016 · 491 citations

Natural Sciences, Bioinformatics, Chemistry +17

Complete protein–protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

Nuria Plattner, Stefan Doerr, Gianni De Fabritiis et al. · Nature Chemistry · 2017 · 381 citations

Natural Sciences, Biochemistry, Biophysics +16

TorchMD: A Deep Learning Framework for Molecular Simulations

Stefan Doerr, Maciej Majewski, Adrià Pérez et al. · Journal of Chemical Theory and Computation · 2021 · 231 citations · Full text

Natural Sciences, Chemistry, Physics +17

On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations

Stefan Doerr, Gianni De Fabritiis · Journal of Chemical Theory and Computation · 2014 · 184 citations

Natural Sciences, Biophysics, Chemistry +17

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