Ulrich Kleinekathöfer

Constructor University

Germany

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Articles (21)

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2025

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2022

Collaborators (8)

Vangelis Daskalakis

Assistant Professor

University of Patras

GREECE

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Markus Kowalewski

Associate Professor

Stockholm University

SWEDEN

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Bert van den Berg

Professor of Membrane Protein Structural Biology

Newcastle University

UNITED KINGDOM

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Ulrich Zachariae

UNITED KINGDOM

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Roland Benz

Professor

Jacobs University Bremen

GERMANY

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Peter Zaspel

Bergische Universität Wuppertal

GERMANY

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Mathias Winterhalter

Professor of Biophysics

Jacobs University Bremen gGmbH

GERMANY

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Jens Jasche

Associate Professor

Stockholm University

SWEDEN

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Ulrich Kleinekathöfer

Research Interests

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Articles (21)

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

Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning

Exciton Transfer Simulations in a Light-Harvesting 2 Complex Reveal the Transient Delocalization Mechanism

Improved Free-Energy Estimates for the Permeation of Bulky Antibiotic Molecules through Porin Channels Using Temperature-Accelerated Sliced Sampling

Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods

An Unexpected Water Channel in the Light-Harvesting Complex of a Diatom: Implications for the Switch between Light Harvesting and Photoprotection

Spectral densities, structured noise and ensemble averaging within open quantum dynamics

Molecular Mechanism of Ciprofloxacin Translocation Through the Major Diffusion Channels of the ESKAPE Pathogens Klebsiella pneumoniae and Enterobacter cloacae

Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex

Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers

Machine-learned correction to ensemble-averaged wave packet dynamics

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

Importance of the lysine cluster in the translocation of anions through the pyrophosphate specific channel OprO

Multifidelity Machine Learning for Molecular Excitation Energies

Incoherent Energy Transfer between the Baseplate and FMO Protein Explored at Ideal Geometries

BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B12 uptake in gut Bacteroides

Fast prediction of antibiotic permeability through membrane channels using Brownian dynamics

Recent progress in atomistic modeling of light-harvesting complexes: a mini review

Identification of Single Amino Acid Chiral and Positional Isomers Using an Electrostatically Asymmetric Nanopore

Assembly of transmembrane pores from mirror-image peptides

Atomistic Simulation of Molecules Interacting with Biological Nanopores: From Current Understanding to Future Directions

Collaborators (8)

Vangelis Daskalakis

Markus Kowalewski

Bert van den Berg

Ulrich Zachariae

Roland Benz

Peter Zaspel

Mathias Winterhalter

Jens Jasche

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