Andreas Krämer
Andreas Krämer
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Zitiert von
Zitiert von
Molecular dynamics simulations of membrane permeability
RM Venable, A Kramer, RW Pastor
Chemical reviews 119 (9), 5954-5997, 2019
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
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
Permeability of membranes in the liquid ordered and liquid disordered phases
A Ghysels, A Krämer, RM Venable, WE Teague Jr, E Lyman, K Gawrisch, ...
Nature communications 10 (1), 5616, 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
Semi-Lagrangian lattice Boltzmann method for compressible flows
D Wilde, A Krämer, D Reith, H Foysi
Physical Review E 101 (5), 053306, 2020
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
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
Machine learning implicit solvation for molecular dynamics
Y Chen, A Krämer, NE Charron, BE Husic, C Clementi, F Noé
The Journal of Chemical Physics 155 (8), 084101, 2021
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
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
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
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
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
Smooth normalizing flows
J Köhler, A Krämer, F Noé
Advances in Neural Information Processing Systems 34, 2796-2809, 2021
Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces
J Köhler, Y Chen, A Krämer, C Clementi, F Noé
Journal of Chemical Theory and Computation 19 (3), 942-952, 2023
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
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, 1391-1409, 2016
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
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: Select Papers from FOMMS …, 2016
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