Stefan Doerr

8PUBLICATIONS
20CO-AUTHORS
Computational chemistryMicroelectromechanical systems (MEMS)Receptors and membrane biologyBiological adaptationTheoretical quantum chemistry
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Publications (8)

|May 14, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations.

Raul P Pelaez, Guillem Simeon, Raimondas Galvelis

|Sep 11, 2023
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr

|Feb 10, 2022
Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability.

Ioannis Andreadelis, Sofia Kiriakidi, Christos Lamprakis

|Mar 17, 2021
TorchMD: A Deep Learning Framework for Molecular Simulations.

Stefan Doerr, Maciej Majewski, Adrià Pérez

|Jun 17, 2020
AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations.

Adrià Pérez, Pablo Herrera-Nieto, Stefan Doerr

|Jul 20, 2019
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning.

Raimondas Galvelis, Stefan Doerr, João M Damas

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Frequent Collaborators

6 joint publications

Gianni De Fabritiis

3 joint publications

Raimondas Galvelis

2 joint publications

Toni Giorgino

2 joint publications

João M Damas