Ulrich Kleinekathöfer (Ulrich Kleinekathoefer)

ResearcherID Scopus Author ID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 57

Top Venues

The journal of physical chemistry. B

The journal of physical chemistry letters

Journal of chemical theory and computation

Journal of chemical information and modeling

Jacobs University Bremen gGmbH

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Jacobs University Bremen gGmbH Sep 01 2017

Germany

Full Professor of Theoretical Physics :: Physics & Earth Sciences

Publications

Sayan Maity, Vangelis Daskalakis, Thomas la Cour Jansen, Ulrich Kleinekathöfer
Electric Field Susceptibility of Chlorophyll c Leads to Unexpected Excitation Dynamics in the Major Light-Harvesting Complex of Diatoms. The journal of physical chemistry letters 15 (9) (2024)
Sayan Maity, Vangelis Daskalakis, Thomas la Cour Jansen, Ulrich Kleinekathöfer
Electric Field Susceptibility of Chlorophyll c Leads to Unexpected Excitation Dynamics in the Major Light-Harvesting Complex of Diatoms. The journal of physical chemistry letters 15 (9) (2024)
Aaron Forde, Sayan Maity, Victor Manuel Freixas, Sebastian Fernandez-Alberti, Amanda J Neukirch, Ulrich Kleinekathöfer, Sergei Tretiak
Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers. The journal of physical chemistry letters (2024)
Sayan Maity, Vangelis Daskalakis, Thomas la Cour Jansen, Ulrich Kleinekathöfer
Electric Field Susceptibility of Chlorophyll c Leads to Unexpected Excitation Dynamics in the Major Light-Harvesting Complex of Diatoms. The journal of physical chemistry letters 15 (9) (2024)
Pooja Sarngadharan, Yannick Holtkamp, Ulrich Kleinekathöfer
Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex. The journal of physical chemistry. B 128 (21) (2024)
Sayan Maity, Vangelis Daskalakis, Thomas la Cour Jansen, Ulrich Kleinekathöfer
Electric Field Susceptibility of Chlorophyll c Leads to Unexpected Excitation Dynamics in the Major Light-Harvesting Complex of Diatoms. The journal of physical chemistry letters (2024)
Pooja Sarngadharan, Yannick Holtkamp, Ulrich Kleinekathöfer
Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex. The journal of physical chemistry. B 128 (21) (2024)
Aaron Forde, Sayan Maity, Victor Manuel Freixas, Sebastian Fernandez-Alberti, Amanda J Neukirch, Ulrich Kleinekathöfer, Sergei Tretiak
Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers. The journal of physical chemistry letters 15 (15) (2024)
Sayan Maity, Vangelis Daskalakis, Thomas la Cour Jansen, Ulrich Kleinekathöfer
Electric Field Susceptibility of Chlorophyll c Leads to Unexpected Excitation Dynamics in the Major Light-Harvesting Complex of Diatoms. The journal of physical chemistry letters 15 (9) (2024)
Pooja Sarngadharan, Yannick Holtkamp, Ulrich Kleinekathöfer
Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex. The journal of physical chemistry. B (2024)
Abhishek Acharya, Pratik Kumar Behera, Ulrich Kleinekathöfer
Molecular Mechanism of Ciprofloxacin Translocation Through the Major Diffusion Channels of the ESKAPE Pathogens Klebsiella pneumoniae and Enterobacter cloacae . The journal of physical chemistry. B (2024)
Pooja Sarngadharan, Yannick Holtkamp, Ulrich Kleinekathöfer
Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex. The journal of physical chemistry. B 128 (21) (2024)
Jan P Götze, Sayan Maity, Ulrich Kleinekathöfer
Incoherent Energy Transfer between the Baseplate and FMO Protein Explored at Ideal Geometries. The journal of physical chemistry. B (2023)
Abhishek Acharya, Kalyanashis Jana, Ulrich Kleinekathöfer
Antibiotic Charge Profile Determines the Extent of L3 Dynamics in OmpF: An Expedited Passage for Molecules with a Positive Charge. The journal of physical chemistry. B (2023)
Vivin Vinod, Sayan Maity, Peter Zaspel, Ulrich Kleinekathöfer
Multifidelity Machine Learning for Molecular Excitation Energies. Journal of chemical theory and computation (2023)
Javier Abellon-Ruiz, Kalyanashis Jana, Augustinas Silale, Andrew M Frey, Arnaud Baslé, Matthias Trost, Ulrich Kleinekathöfer, Bert van den Berg
BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides. Nature communications 14 (1) (2023)
Vinaya Kumar Golla, Claudio Piselli, Ulrich Kleinekathöfer, Roland Benz
Permeation of Fosfomycin through the Phosphate-Specific Channels OprP and OprO of Pseudomonas aeruginosa . The journal of physical chemistry. B 126 (7) (2022)
Abhishek Acharya, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer
Atomistic Simulation of Molecules Interacting with Biological Nanopores: From Current Understanding to Future Directions. The journal of physical chemistry. B 126 (22) (2022)
Jiajun Wang, Jigneshkumar Dahyabhai Prajapati, Fan Gao, Yi-Lun Ying, Ulrich Kleinekathöfer, Mathias Winterhalter, Yi-Tao Long
Identification of Single Amino Acid Chiral and Positional Isomers Using an Electrostatically Asymmetric Nanopore. Journal of the American Chemical Society 144 (33) (2022)
Smrithi Krishnan R, Kalyanashis Jana, Amina H Shaji, Karthika S Nair, Anjali Devi Das, Devika Vikraman, Harsha Bajaj, Ulrich Kleinekathöfer, Kozhinjampara R Mahendran
Assembly of transmembrane pores from mirror-image peptides. Nature communications 13 (1) (2022)
Sayan Maity, Ulrich Kleinekathöfer
Recent progress in atomistic modeling of light-harvesting complexes: a mini review. Photosynthesis research (2022)
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. Journal of chemical information and modeling 63 (3) (2022)
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. Journal of chemical information and modeling (2022)
Jigneshkumar Dahyabhai Prajapati, Sushil Pangeni, Mehmet Alphan Aksoyoglu, Mathias Winterhalter, Ulrich Kleinekathöfer
Changes in Salt Concentration Modify the Translocation of Neutral Molecules through a ΔCymA Nanopore in a Non-monotonic Manner. ACS nano 16 (5) (2022)
Pooja Sarngadharan, Sayan Maity, Ulrich Kleinekathöfer
Spectral densities and absorption spectra of the core antenna complex CP43 from photosystem II. The Journal of chemical physics 156 (21) (2022)
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. Journal of chemical information and modeling 63 (3) (2022)
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. Journal of chemical information and modeling 63 (3) (2022)
Anthi Chrysafoudi, Sayan Maity, Ulrich Kleinekathöfer, Vangelis Daskalakis
Robust Strategy for Photoprotection in the Light-Harvesting Antenna of Diatoms: A Molecular Dynamics Study. The journal of physical chemistry letters 12 (39) (2021)
Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer, Mathias Winterhalter
How to Enter a Bacterium: Bacterial Porins and the Permeation of Antibiotics. Chemical reviews 121 (9) (2021)
Abhishek Acharya, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer
Improved Sampling and Free Energy Estimates for Antibiotic Permeation through Bacterial Porins. Journal of chemical theory and computation 17 (7) (2021)
Sayan Maity, Pooja Sarngadharan, Vangelis Daskalakis, Ulrich Kleinekathöfer
Time-dependent atomistic simulations of the CP29 light-harvesting complex. The Journal of chemical physics 155 (5) (2021)
Jia-Jun Wang, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer, Mathias Winterhalter
Dynamic interaction of fluoroquinolones with magnesium ions monitored using bacterial outer membrane nanopores. Chemical science 11 (38) (2020)
Vinaya Kumar Golla, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer
Millisecond-Long Simulations of Antibiotics Transport through Outer Membrane Channels. Journal of chemical theory and computation 17 (1) (2020)
Mariusz Madej, Joshua B R White, Zuzanna Nowakowska, Shaun Rawson, Carsten Scavenius, Jan J Enghild, Grzegorz P Bereta, Karunakar Pothula, Ulrich Kleinekathöfer, Arnaud Baslé, Neil A Ranson, Jan Potempa, Bert van den Berg
Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis. Nature microbiology 5 (8) (2020)
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. Journal of chemical information and modeling 60 (5) (2020)
Jianshu Cao, Richard J Cogdell, David F Coker, Hong-Guang Duan, Jürgen Hauer, Ulrich Kleinekathöfer, Thomas la Cour Jansen, Tomáš Mančal, R J Dwyane Miller, Jennifer P Ogilvie, Valentyn I Prokhorenko, Thomas Renger, Howe-Siang Tan, Roel Tempelaar, Michael Thorwart, Erling Thyrhaug, Sebastian Westenhoff, Donatas Zigmantas
Quantum biology revisited. Science advances 6 (14) (2020)
Sayan Maity, Beatrix M Bold, Jigneshkumar Dahyabhai Prajapati, Monja Sokolov, Tomáš Kubař, Marcus Elstner, Ulrich Kleinekathöfer
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex. The journal of physical chemistry letters 11 (20) (2020)
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. Journal of chemical information and modeling 60 (6) (2020)
Enea Sancho-Vaello, David Gil-Carton, Patrice François, Eve-Julie Bonetti, Mohamed Kreir, Karunakar Reddy Pothula, Ulrich Kleinekathöfer, Kornelius Zeth
The structure of the antimicrobial human cathelicidin LL-37 shows oligomerization and channel formation in the presence of membrane mimics. Scientific reports 10 (1) (2020)
Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer
Voltage-Dependent Transport of Neutral Solutes through Nanopores: A Molecular View. The journal of physical chemistry. B 124 (47) (2020)
Vinaya Kumar Golla, Jigneshkumar Dahyabhai Prajapati, Manas Joshi, Ulrich Kleinekathöfer
Exploration of Free Energy Surfaces Across a Membrane Channel Using Metadynamics and Umbrella Sampling. Journal of chemical theory and computation 16 (4) (2020)
Alessio Atzori, Giuliano Malloci, Jigneshkumar Dahyabhai Prajapati, Andrea Basciu, Andrea Bosin, Ulrich Kleinekathöfer, Jürg Dreier, Attilio Vittorio Vargiu, Paolo Ruggerone
Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB. The journal of physical chemistry. B 123 (22) (2019)
Anusha Kesireddy, Karunakar R Pothula, Jumin Lee, Dhilon S Patel, Monisha Pathania, Bert van den Berg, Wonpil Im, Ulrich Kleinekathöfer
Modeling of Specific Lipopolysaccharide Binding Sites on a Gram-Negative Porin. The journal of physical chemistry. B 123 (27) (2019)
Vangelis Daskalakis, Sayan Maity, Cameron Lewis Hart, Taxiarchis Stergiannakos, Christopher D P Duffy, Ulrich Kleinekathöfer
Structural Basis for Allosteric Regulation in the Major Antenna Trimer of Photosystem II. The journal of physical chemistry. B 123 (45) (2019)
Anuwat Aunkham, Michael Zahn, Anusha Kesireddy, Karunakar Reddy Pothula, Albert Schulte, Arnaud Baslé, Ulrich Kleinekathöfer, Wipa Suginta, Bert van den Berg
Structural basis for chitin acquisition by marine Vibrio species. Nature communications 9 (1) (2018)
Hasan Rahman, Ulrich Kleinekathöfer
Non-equilibrium Green's function transport theory for molecular junctions with general molecule-lead coupling and temperatures. The Journal of chemical physics 149 (23) (2018)
Carlos J F Solano, Jigneshkumar D Prajapati, Karunakar R Pothula, Ulrich Kleinekathöfer
Brownian Dynamics Approach Including Explicit Atoms for Studying Ion Permeation and Substrate Translocation across Nanopores. Journal of chemical theory and computation 14 (12) (2018)
Joonseong Lee, Karunakar R Pothula, Ulrich Kleinekathöfer, Wonpil Im
Simulation Study of Occk5 Functional Properties in Pseudomonas aeruginosa Outer Membranes. The journal of physical chemistry. B 122 (34) (2018)
Jigneshkumar Dahyabhai Prajapati, Carlos José Fernández Solano, Mathias Winterhalter, Ulrich Kleinekathöfer
Enrofloxacin Permeation Pathways across the Porin OmpC. The journal of physical chemistry. B 122 (4) (2018)
Jigneshkumar Dahyabhai Prajapati, Carlos José Fernández Solano, Mathias Winterhalter, Ulrich Kleinekathöfer
Characterization of Ciprofloxacin Permeation Pathways across the Porin OmpC Using Metadynamics and a String Method. Journal of chemical theory and computation 13 (9) (2017)
Maria Ilaria Mallus, Maximilian Schallwig, Ulrich Kleinekathöfer
Relation between Vibrational Dephasing Time and Energy Gap Fluctuations. The journal of physical chemistry. B 121 (27) (2017)
Mortaza Aghtar, Ulrich Kleinekathöfer, Carles Curutchet, Benedetta Mennucci
Impact of Electronic Fluctuations and Their Description on the Exciton Dynamics in the Light-Harvesting Complex PE545. The journal of physical chemistry. B 121 (6) (2017)
Mario Wolter, Marcus Elstner, Ulrich Kleinekathöfer, Tomáš Kubař
Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details. The journal of physical chemistry. B 121 (3) (2017)
Karunakar R Pothula, Naresh N Dhanasekar, Usha Lamichhane, Farhan Younas, Daniel Pletzer, Roland Benz, Mathias Winterhalter, Ulrich Kleinekathöfer
Single Residue Acts as Gate in OccK Channels. The journal of physical chemistry. B 121 (12) (2017)
Javier Abellon-Ruiz, Shreyas S Kaptan, Arnaud Baslé, Beatrice Claudi, Dirk Bumann, Ulrich Kleinekathöfer, Bert van den Berg
Structural basis for maintenance of bacterial outer membrane lipid asymmetry. Nature microbiology 2 (12) (2017)
Tomáš Kubař, Marcus Elstner, Bogdan Popescu, Ulrich Kleinekathöfer
Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach. Journal of chemical theory and computation 13 (1) (2016)
Robert Schulz, Attilio V Vargiu, Paolo Ruggerone, Ulrich Kleinekathöfer
Computational study of correlated domain motions in the AcrB efflux transporter. BioMed research international 2015 (2015)

Ulrich Kleinekathöfer.css-eqlu8i{font-size:small;padding-left:4px;} (Ulrich Kleinekathoefer)

Publication Activity (10 Years)

Top Topics

Top Venues

Ulrich Kleinekathöfer (Ulrich Kleinekathoefer)