Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II von Maity, Sayan, Daskalakis, Vangelis, Elstner, Marcus, Kleinekathöfer, Ulrich

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Atomistic Simulation of Molecules Interacting with Biological Nanopores: From Current Understanding to Future Directions von Acharya, Abhishek, Prajapati, Jigneshkumar Dahyabhai, Kleinekathöfer, Ulrich

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Machine-learned correction to ensemble-averaged wave packet dynamics von Holtkamp, Yannick, Kowalewski, Markus, Jasche, Jens, Kleinekathöfer, Ulrich

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Fast prediction of antibiotic permeability through membrane channels using Brownian dynamics von Acharya, Abhishek, Jana, Kalyanashis, Gurvic, Dominik, Zachariae, Ulrich, Kleinekathöfer, Ulrich

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Impact of Electronic Fluctuations and Their Description on the Exciton Dynamics in the Light-Harvesting Complex PE545 von Aghtar, Mortaza, Kleinekathöfer, Ulrich, Curutchet, Carles, Mennucci, Benedetta

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Computational modeling of ion transport through nanopores von Modi, Niraj, Winterhalter, Mathias, Kleinekathöfer, Ulrich

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Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach von Kubař, Tomáš, Elstner, Marcus, Popescu, Bogdan, Kleinekathöfer, Ulrich

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Theoretical analysis of ion conductance and gating transitions in the OpdK (OccK1) channel von Pothula, Karunakar Reddy, Kleinekathöfer, Ulrich

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Preparational Effects on the Excitation Energy Transfer in the FMO Complex von Muehlbacher, Lothar, Kleinekathofer, Ulrich

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How to Enter a Bacterium: Bacterial Porins and the Permeation of Antibiotics von Prajapati, Jigneshkumar Dahyabhai, Kleinekathöfer, Ulrich, Winterhalter, Mathias

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Treatment of time-dependent effects in molecular junctions von Popescu, Bogdan, Kleinekathöfer, Ulrich

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Simulation of Ion Transport through an N‑Acetylneuraminic Acid-Inducible Membrane Channel: From Understanding to Engineering von Lu, Jing, Modi, Niraj, Kleinekathöfer, Ulrich

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Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins von Chandrasekaran, Suryanarayanan, Aghtar, Mortaza, Valleau, Stéphanie, Aspuru-Guzik, Alán, Kleinekathöfer, Ulrich

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Chebyshev hierarchical equations of motion for systems with arbitrary spectral densities and temperatures von Rahman, Hasan, Kleinekathöfer, Ulrich

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Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex von Sarngadharan, Pooja, Holtkamp, Yannick, Kleinekathöfer, Ulrich

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Antibiotic Charge Profile Determines the Extent of L3 Dynamics in OmpF: An Expedited Passage for Molecules with a Positive Charge von Acharya, Abhishek, Jana, Kalyanashis, Kleinekathöfer, Ulrich

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Selective Probing of Vibrational Hot States in Bromine Using Time-Resolved Coherent Anti-Stokes Raman Scattering von Namboodiri, Mahesh, Liebers, Jörg, Kleinekathöfer, Ulrich, Materny, Arnulf

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Time-Dependent Atomistic View on the Electronic Relaxation in Light-Harvesting System II von Olbrich, Carsten, Kleinekathöfer, Ulrich

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Improved Sampling and Free Energy Estimates for Antibiotic Permeation through Bacterial Porins von Acharya, Abhishek, Prajapati, Jigneshkumar Dahyabhai, Kleinekathöfer, Ulrich

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Computational Study of Correlated Domain Motions in the AcrB Efflux Transporter von Kleinekathöfer, Ulrich, Ruggerone, Paolo, Vargiu, Attilio Vittorio, Schulz, Robert

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