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ORCIDUlrich Kleinekathöfer
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Journal Articles
- 2023
[j4]Abhishek Acharya
, Ishan Ghai, Claudio Piselli, Jigneshkumar Dahyabhai Prajapati, Roland Benz, Mathias Winterhalter, Ulrich Kleinekathöfer:
Conformational Dynamics of Loop L3 in OmpF: Implications toward Antibiotic Translocation and Voltage Gating. J. Chem. Inf. Model. 63(3): 910-927 (2023)- 2020
- [j3]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:
Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials. J. Chem. Inf. Model. 60(5): 2591-2604 (2020) - [j2]Jigneshkumar Dahyabhai Prajapati, Crystal Mele, Mehmet Alphan Aksoyoglu, Mathias Winterhalter, Ulrich Kleinekathöfer:
Computational Modeling of Ion Transport in Bulk and through a Nanopore Using the Drude Polarizable Force Field. J. Chem. Inf. Model. 60(6): 3188-3203 (2020) - 2010
- [j1]Robert Schulz, Attilio Vittorio Vargiu, Francesca Collu, Ulrich Kleinekathöfer, Paolo Ruggerone:
Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations. PLoS Comput. Biol. 6(6) (2010)
Informal and Other Publications
- 2024
- [i3]Yannick Marcel Holtkamp, Emiliano Godinez-Ramirez, Ulrich Kleinekathöfer:
Spectral Densities, Structured Noise and Ensemble Averaging within Open Quantum Dynamics. CoRR abs/2410.04294 (2024) - [i2]Matthias Holzenkamp, Dongyu Lyu, Ulrich Kleinekathöfer, Peter Zaspel:
Evaluation of uncertainty estimations for Gaussian process regression based machine learning interatomic potentials. CoRR abs/2410.20398 (2024) - 2023
- [i1]Vivin Vinod, Sayan Maity, Peter Zaspel, Ulrich Kleinekathöfer:
Multi-Fidelity Machine Learning for Excited State Energies of Molecules. CoRR abs/2305.11292 (2023)
Coauthor Index
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