| How to enter a bacterium: bacterial porins and the permeation of antibiotics JD Prajapati, U Kleinekathöfer, M Winterhalter Chemical reviews 121 (9), 5158-5192, 2021 | 205 | 2021 |
| Outer-membrane translocation of bulky small molecules by passive diffusion B Van Den Berg, S Prathyusha Bhamidimarri, J Dahyabhai Prajapati, ... Proceedings of the National Academy of Sciences 112 (23), E2991-E2999, 2015 | 90 | 2015 |
| Atomistic modeling of two-dimensional electronic spectra and excited-state dynamics for a light harvesting 2 complex CP Van Der Vegte, JD Prajapati, U Kleinekathöfer, J Knoester, ... The Journal of Physical Chemistry B 119 (4), 1302-1313, 2015 | 77 | 2015 |
| Role of electroosmosis in the permeation of neutral molecules: CymA and cyclodextrin as an example SP Bhamidimarri, JD Prajapati, B Van Den Berg, M Winterhalter, ... Biophysical journal 110 (3), 600-611, 2016 | 70 | 2016 |
| A multidisciplinary approach toward identification of antibiotic scaffolds for Acinetobacter baumannii SP Bhamidimarri, M Zahn, JD Prajapati, C Schleberger, S Söderholm, ... Structure 27 (2), 268-280. e6, 2019 | 58 | 2019 |
| DFTB/MM molecular dynamics simulations of the FMO light-harvesting complex S Maity, BM Bold, JD Prajapati, M Sokolov, T Kubař, M Elstner, ... The Journal of Physical Chemistry Letters 11 (20), 8660-8667, 2020 | 54 | 2020 |
| Identification of single amino acid chiral and positional isomers using an electrostatically asymmetric nanopore J Wang, JD Prajapati, F Gao, YL Ying, U Kleinekathöfer, M Winterhalter, ... Journal of the American Chemical Society 144 (33), 15072-15078, 2022 | 50 | 2022 |
| Characterization of ciprofloxacin permeation pathways across the porin OmpC using metadynamics and a string method JD Prajapati, CJ Fernández Solano, M Winterhalter, U Kleinekathöfer Journal of chemical theory and computation 13 (9), 4553-4566, 2017 | 44 | 2017 |
| Exploration of free energy surfaces across a membrane channel using metadynamics and umbrella sampling VK Golla, JD Prajapati, M Joshi, U Kleinekathöfer Journal of Chemical Theory and Computation 16 (4), 2751-2765, 2020 | 36 | 2020 |
| Enrofloxacin permeation pathways across the porin OmpC JD Prajapati, CJF Solano, M Winterhalter, U Kleinekathöfer The Journal of Physical Chemistry B 122 (4), 1417-1426, 2018 | 34 | 2018 |
| Dynamic interaction of fluoroquinolones with magnesium ions monitored using bacterial outer membrane nanopores J Wang, JD Prajapati, U Kleinekathoefer, M Winterhalter Chemical Science 11 (38), 10344-10353, 2020 | 28 | 2020 |
| Environmental effects on the dynamics in the light-harvesting complexes LH2 and LH3 based on molecular simulations MI Mallus, Y Shakya, JD Prajapati, U Kleinekathöfer Chemical Physics 515, 141-151, 2018 | 24 | 2018 |
| Molecular interactions of cephalosporins with the deep binding pocket of the RND transporter AcrB A Atzori, G Malloci, JD Prajapati, A Basciu, A Bosin, U Kleinekathöfer, ... The Journal of Physical Chemistry B 123 (22), 4625-4635, 2019 | 22 | 2019 |
| The BROMOCEA Code: An Improved Grand Canonical Monte Carlo/Brownian Dynamics Algorithm Including Explicit Atoms CJF Solano Biophysical Journal 110 (3), 328a, 2016 | 22 | 2016 |
| Large‐Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca** S Pangeni, JD Prajapati, J Bafna, M Nilam, WM Nau, U Kleinekathöfer, ... Angewandte Chemie International Edition 60 (15), 8089-8094, 2021 | 19 | 2021 |
| Computational modeling of ion transport in bulk and through a nanopore using the drude polarizable force field JD Prajapati, C Mele, MA Aksoyoglu, M Winterhalter, U Kleinekathöfer Journal of Chemical Information and Modeling 60 (6), 3188-3203, 2020 | 19 | 2020 |
| Improved sampling and free energy estimates for antibiotic permeation through bacterial porins A Acharya, JD Prajapati, U Kleinekathöfer Journal of Chemical Theory and Computation 17 (7), 4564-4577, 2021 | 17 | 2021 |
| Brownian dynamics approach including explicit atoms for studying ion permeation and substrate translocation across nanopores CJF Solano, JD Prajapati, KR Pothula, U Kleinekathöfer Journal of chemical theory and computation 14 (12), 6701-6713, 2018 | 16 | 2018 |
| Conformational dynamics of loop L3 in OmpF: implications toward antibiotic translocation and voltage gating A Acharya, I Ghai, C Piselli, JD Prajapati, R Benz, M Winterhalter, ... Journal of Chemical Information and Modeling 63 (3), 910-927, 2022 | 14 | 2022 |
| Atomistic simulation of molecules interacting with biological nanopores: from current understanding to future directions A Acharya, JD Prajapati, U Kleinekathöfer The Journal of Physical Chemistry B 126 (22), 3995-4008, 2022 | 12 | 2022 |
Ulrich KleinekathöferProfessor of Theoretical Physics, Constructor University確認したメール アドレス: constructor.university
