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List of works by Stefan Doerr

A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning

scientific article published on 08 August 2019

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

scientific article

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

scientific article published on 31 May 2017

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery

scientific article

High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD.

scientific article published on 19 July 2017

Kinetic characterization of fragment binding in AmpC β-lactamase by high-throughput molecular simulations

scientific article published on 30 January 2014

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

scientific article published on 4 April 2014

TorchMD: A Deep Learning Framework for Molecular Simulations

scientific article published on 17 March 2021

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