| Molecular dynamics simulations of membrane permeability RM Venable, A Kramer, RW Pastor Chemical reviews 119 (9), 5954-5997, 2019 | 134 | 2019 |
| Semi-Lagrangian off-lattice Boltzmann method for weakly compressible flows A Krämer, K Küllmer, D Reith, W Joppich, H Foysi Physical Review E 95 (2), 023305, 2017 | 50 | 2017 |
| Coarse graining molecular dynamics with graph neural networks BE Husic, NE Charron, D Lemm, J Wang, A Pérez, M Majewski, A Krämer, ... The Journal of chemical physics 153 (19), 194101, 2020 | 44 | 2020 |
| Permeability of membranes in the liquid ordered and liquid disordered phases A Ghysels, A Krämer, RM Venable, WE Teague, E Lyman, K Gawrisch, ... Nature communications 10 (1), 1-12, 2019 | 41 | 2019 |
| Torchmd: A deep learning framework for molecular simulations S Doerr, M Majewski, A Pérez, A Kramer, C Clementi, F Noe, T Giorgino, ... Journal of chemical theory and computation 17 (4), 2355-2363, 2021 | 33 | 2021 |
| Semi-Lagrangian lattice Boltzmann method for compressible flows D Wilde, A Krämer, D Reith, H Foysi Physical Review E 101 (5), 053306, 2020 | 24 | 2020 |
| Interactions of water and alkanes: modifying additive force fields to account for polarization effects A Krämer, FC Pickard IV, J Huang, RM Venable, AC Simmonett, D Reith, ... Journal of chemical theory and computation 15 (6), 3854-3867, 2019 | 20 | 2019 |
| Membrane permeability of small molecules from unbiased molecular dynamics simulations A Krämer, A Ghysels, E Wang, RM Venable, JB Klauda, BR Brooks, ... The Journal of Chemical Physics 153 (12), 124107, 2020 | 19 | 2020 |
| Automated parameterization of intermolecular pair potentials using global optimization techniques A Krämer, M Hülsmann, T Köddermann, D Reith Computer Physics Communications 185 (12), 3228-3239, 2014 | 19 | 2014 |
| Multistep lattice Boltzmann methods: Theory and applications D Wilde, A Krämer, K Küllmer, H Foysi, D Reith International Journal for Numerical Methods in Fluids 90 (3), 156-169, 2019 | 18 | 2019 |
| Pseudoentropic derivation of the regularized lattice Boltzmann method A Krämer, D Wilde, K Küllmer, D Reith, H Foysi Physical Review E 100 (2), 023302, 2019 | 15 | 2019 |
| CHARMM36 lipid force field with explicit treatment of long-range dispersion: parametrization and validation for phosphatidylethanolamine, phosphatidylglycerol, and ether lipids Y Yu, A Kramer, RM Venable, BR Brooks, JB Klauda, RW Pastor Journal of chemical theory and computation 17 (3), 1581-1595, 2021 | 14 | 2021 |
| Lattice Boltzmann simulations on irregular grids: Introduction of the NATriuM library A Krämer, D Wilde, K Küllmer, D Reith, H Foysi, W Joppich Computers & Mathematics with Applications 79 (1), 34-54, 2020 | 14 | 2020 |
| Semi-automated optimization of the CHARMM36 lipid force field to include explicit treatment of long-range dispersion Y Yu, A Kramer, RM Venable, AC Simmonett, AD MacKerell Jr, JB Klauda, ... Journal of chemical theory and computation 17 (3), 1562-1580, 2021 | 12 | 2021 |
| Molecular dynamics simulations of ethanol permeation through single and double-lipid bilayers M Ghorbani, E Wang, A Krämer, JB Klauda The Journal of Chemical Physics 153 (12), 125101, 2020 | 11 | 2020 |
| Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations R Elfgen, M Hülsmann, A Krämer, T Köddermann, KN Kirschner, D Reith The European Physical Journal Special Topics 225 (8), 1391-1409, 2016 | 11 | 2016 |
| Optimizing molecular models through force-field parameterization via the efficient combination of modular program packages M Hülsmann, KN Kirschner, A Krämer, DD Heinrich, O Krämer-Fuhrmann, ... Foundations of Molecular Modeling and Simulation, 53-77, 2016 | 10 | 2016 |
| Smooth normalizing flows J Köhler, A Krämer, F Noé Advances in Neural Information Processing Systems 34, 2796-2809, 2021 | 7 | 2021 |
| Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies K Küllmer, A Krämer, W Joppich, D Reith, H Foysi Physical Review E 97 (2), 023313, 2018 | 7 | 2018 |
| Numerical optimisation of the pseudopotential-based lattice Boltzmann method K Küllmer, A Krämer, D Reith, W Joppich, H Foysi Journal of Computational Science 17, 384-393, 2016 | 7 | 2016 |
Dirk ReithProfessor, Bonn-Rhein-Sieg University of Applied Sciences, Computational Science and EngineeringVerified email at h-brs.de
