Krämer A - Search Results

1

Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces.

Köhler J, Chen Y, Krämer A, Clementi C, Noé F. Köhler J, et al. Among authors: kramer a. J Chem Theory Comput. 2023 Feb 14;19(3):942-952. doi: 10.1021/acs.jctc.3c00016. Epub 2023 Jan 20. J Chem Theory Comput. 2023. PMID: 36668906

2

Coarse graining molecular dynamics with graph neural networks.

Husic BE, Charron NE, Lemm D, Wang J, Pérez A, Majewski M, Krämer A, Chen Y, Olsson S, de Fabritiis G, Noé F, Clementi C. Husic BE, et al. Among authors: kramer a. J Chem Phys. 2020 Nov 21;153(19):194101. doi: 10.1063/5.0026133. J Chem Phys. 2020. PMID: 33218238 Free PMC article.

3

TorchMD: A Deep Learning Framework for Molecular Simulations.

Doerr S, Majewski M, Pérez A, Krämer A, Clementi C, Noe F, Giorgino T, De Fabritiis G. Doerr S, et al. Among authors: kramer a. J Chem Theory Comput. 2021 Apr 13;17(4):2355-2363. doi: 10.1021/acs.jctc.0c01343. Epub 2021 Mar 17. J Chem Theory Comput. 2021. PMID: 33729795 Free PMC article.

4

Machine learning implicit solvation for molecular dynamics.

Chen Y, Krämer A, Charron NE, Husic BE, Clementi C, Noé F. Chen Y, et al. Among authors: kramer a. J Chem Phys. 2021 Aug 28;155(8):084101. doi: 10.1063/5.0059915. J Chem Phys. 2021. PMID: 34470360

5

Skipping the Replica Exchange Ladder with Normalizing Flows.

Invernizzi M, Krämer A, Clementi C, Noé F. Invernizzi M, et al. Among authors: kramer a. J Phys Chem Lett. 2022 Dec 22;13(50):11643-11649. doi: 10.1021/acs.jpclett.2c03327. Epub 2022 Dec 9. J Phys Chem Lett. 2022. PMID: 36484770

6

Stochastic Approximation to MBAR and TRAM: Batchwise Free Energy Estimation.

Galama MM, Wu H, Krämer A, Sadeghi M, Noé F. Galama MM, et al. Among authors: kramer a. J Chem Theory Comput. 2023 Feb 14;19(3):758-766. doi: 10.1021/acs.jctc.2c00976. Epub 2023 Jan 23. J Chem Theory Comput. 2023. PMID: 36689637

7

Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics.

Krämer A, Durumeric AEP, Charron NE, Chen Y, Clementi C, Noé F. Krämer A, et al. J Phys Chem Lett. 2023 May 4;14(17):3970-3979. doi: 10.1021/acs.jpclett.3c00444. Epub 2023 Apr 20. J Phys Chem Lett. 2023. PMID: 37079800

8

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.

Krämer A, Pickard FC 4th, Huang J, Venable RM, Simmonett AC, Reith D, Kirschner KN, Pastor RW, Brooks BR. Krämer A, et al. J Chem Theory Comput. 2019 Jun 11;15(6):3854-3867. doi: 10.1021/acs.jctc.9b00016. Epub 2019 May 9. J Chem Theory Comput. 2019. PMID: 31002505 Free PMC article.

9

Molecular Dynamics Simulations of Membrane Permeability.

Venable RM, Krämer A, Pastor RW. Venable RM, et al. Among authors: kramer a. Chem Rev. 2019 May 8;119(9):5954-5997. doi: 10.1021/acs.chemrev.8b00486. Epub 2019 Feb 12. Chem Rev. 2019. PMID: 30747524 Free PMC article. Review.

10

CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids.

Yu Y, Krämer A, Venable RM, Brooks BR, Klauda JB, Pastor RW. Yu Y, et al. Among authors: kramer a. J Chem Theory Comput. 2021 Mar 9;17(3):1581-1595. doi: 10.1021/acs.jctc.0c01327. Epub 2021 Feb 23. J Chem Theory Comput. 2021. PMID: 33620194 Free PMC article.

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