Ulrich Kleinekathöfer

According to our database, Ulrich Kleinekathöfer authored at least 9 papers between 2010 and 2025.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of five.

2025

Evaluation of uncertainty estimations for Gaussian process regression based machine learning interatomic potentials.

Matthias Holzenkamp, Dongyu Lyu, Ulrich Kleinekathöfer, Peter Zaspel

Mach. Learn. Sci. Technol., 2025

Dynamic Coupling between Tom22 Motions and Tom40 Pore Dynamics Modulates Ion Transport in the Mitochondrial TOM Complex.

Abhishek Acharya, Stephan Nussberger, Shuo Wang, Ulrich Kleinekathöfer

J. Chem. Inf. Model., 2025

2024

Optimized multifidelity machine learning for quantum chemistry.

Vivin Vinod, Ulrich Kleinekathöfer, Peter Zaspel

Mach. Learn. Sci. Technol., 2024

Spectral Densities, Structured Noise and Ensemble Averaging within Open Quantum Dynamics.

Yannick Marcel Holtkamp, Emiliano Godinez-Ramirez, Ulrich Kleinekathöfer

CoRR, 2024

2023

Conformational Dynamics of Loop L3 in OmpF: Implications toward Antibiotic Translocation and Voltage Gating.

Abhishek Acharya, Ishan Ghai, Claudio Piselli, Jigneshkumar Dahyabhai Prajapati, Roland Benz, Mathias Winterhalter, Ulrich Kleinekathöfer

J. Chem. Inf. Model., February, 2023

Multi-Fidelity Machine Learning for Excited State Energies of Molecules.

Vivin Vinod, Sayan Maity, Peter Zaspel, Ulrich Kleinekathöfer

CoRR, 2023

2020

Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials.

John W. Vant, Shae-Lynn J. Lahey, Kalyanashis Jana, Mrinal Shekhar, Daipayan Sarkar, Barbara H. Munk, Ulrich Kleinekathöfer, Sumit Mittal, Christopher N. Rowley, Abhishek Singharoy

J. Chem. Inf. Model., 2020

Computational Modeling of Ion Transport in Bulk and through a Nanopore Using the Drude Polarizable Force Field.

Jigneshkumar Dahyabhai Prajapati, Crystal Mele, Mehmet Alphan Aksoyoglu, Mathias Winterhalter, Ulrich Kleinekathöfer

J. Chem. Inf. Model., 2020

2010

Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations.

Robert Schulz, Attilio Vittorio Vargiu, Francesca Collu, Ulrich Kleinekathöfer, Paolo Ruggerone

PLoS Comput. Biol., 2010