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Andreas Krämer
Andreas Krämer
Other namesAndreas Kraemer
Verified email at DEShawResearch.com
Title
Cited by
Cited by
Year
Molecular dynamics simulations of membrane permeability
RM Venable, A Kramer, RW Pastor
Chemical reviews 119 (9), 5954-5997, 2019
2672019
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
1612021
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), 2020
1532020
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
932019
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
662017
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), 2020
592020
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
542021
Flow-matching: Efficient coarse-graining of molecular dynamics without forces
J Kohler, Y Chen, A Kramer, C Clementi, F Noé
Journal of Chemical Theory and Computation 19 (3), 942-952, 2023
522023
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), 2021
502021
Smooth normalizing flows
J Köhler, A Krämer, F Noé
Advances in Neural Information Processing Systems 34, 2796-2809, 2021
482021
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
452021
Semi-Lagrangian lattice Boltzmann method for compressible flows
D Wilde, A Krämer, D Reith, H Foysi
Physical Review E 101 (5), 053306, 2020
412020
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
312019
OpenMM 8: molecular dynamics simulation with machine learning potentials
P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ...
The Journal of Physical Chemistry B 128 (1), 109-116, 2023
292023
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
262019
Temperature steerable flows and Boltzmann generators
M Dibak, L Klein, A Krämer, F Noé
Physical Review Research 4 (4), L042005, 2022
252022
Equivariant flow matching
L Klein, A Krämer, F Noé
Advances in Neural Information Processing Systems 36, 2024
242024
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
242019
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
232014
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), 2020
202020
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