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A

Andreas Krämer

department of mathematics and computer science

27H指数
110论文数
3.0K被引数
收录论文 21
发表时间
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Navigating protein landscapes with a machine-learned transferable coarse-grained model使用机器学习的可转移粗粒度模型导航蛋白质景观
errNature Chemistry
IF20.2
err2025-07-18
err0
errOAAI
errNicholas E. Charron; Klara Bonneau; Aldo S. Pasos-Trejo; Andrea Guljas; Yaoyi Chen; Félix Musil; Jacopo Venturin; Daria Gusew; Iryna Zaporozhets; Andreas Krämer; Clark Templeton; Atharva Kelkar; Aleksander E. P. Durumeric; Simon Olsson; Adrià Pérez; Maciej Majewski; Brooke E. Husic; Ankit Patel; Gianni De Fabritiis; Frank Noé; Cecilia Clementi
err分享
err收藏
Stochastic Approximation to MBAR and TRAM: Batchwise Free Energy Estimation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-23
err4
errOAAI
errGalama, Maaike M.; Wu, Hao; Kraemer, Andreas; Sadeghi, Mohsen; Noe, Frank
err分享
err收藏
Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-20
err29
errOAAI
errKoehler, Jonas; Chen, Yaoyi; Kraemer, Andreas; Clementi, Cecilia; Noe, Frank
err分享
err收藏
Temperature steerable flows and Boltzmann generators
errPHYSICAL REVIEW RESEARCH
IF4.2
err2022-10-10
err14
errOAAI
errDibak, Manuel; Klein, Leon; Kraemer, Andreas; Noe, Frank
err分享
err收藏
Machine learning implicit solvation for molecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-08-28
err55
errOAAI
errChen, Yaoyi; Kraemer, Andreas; Charron, Nicholas E.; Husic, Brooke E.; Clementi, Cecilia; Noe, Frank
err分享
err收藏
Cubature rules for weakly and fully compressible off-lattice Boltzmann methods弱可完全压缩的非格子Boltzmann方法的体积规则
errnature computational science
IF3.7
err2021-04-01
err11
errOAAI
errWilde, Dominik; Kraemer, Andreas; Bedrunka, Mario; Reith, Dirk; Foysi, Holger
err分享
err收藏
TorchMD: A Deep Learning Framework for Molecular Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-03-17
err145
errOAAI
errDoerr, Stefan; Majewski, Maciej; Perez, Adria; Kramer, Andreas; Clementi, Cecilia; Noe, Frank; Giorgino, Toni; De Fabritiis, Gianni
err分享
err收藏
CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-02-23
err56
errOAAI
errYu, Yalun; Kramer, Andreas; Venable, Richard M.; Brooks, Bernard R.; Klauda, Jeffery B.; Pastor, Richard W.
err分享
err收藏
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-02-23
err51
errOAAI
errYu, Yalun; Kramer, Andreas; Venable, Richard M.; Simmonett, Andrew C.; MacKerell, Alexander D., Jr.; Klauda, Jeffery B.; Pastor, Richard W.; Brooks, Bernard R.
err分享
err收藏
Coarse graining molecular dynamics with graph neural networks
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-11-16
err146
errOAAI
errHusic, Brooke E.; Charron, Nicholas E.; Lemm, Dominik; Wang, Jiang; Perez, Adria; Majewski, Maciej; Kramer, Andreas; Chen, Yaoyi; Olsson, Simon; de Fabritiis, Gianni; Noe, Frank; Clementi, Cecilia
err分享
err收藏
Molecular dynamics simulations of ethanol permeation through single and double-lipid bilayers
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-09-23
err22
errOAAI
errGhorbani, Mahdi; Wang, Eric; Kramer, Andreas; Klauda, Jeffery B.
err分享
err收藏
Membrane permeability of small molecules from unbiased molecular dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-09-23
err52
errOAAI
errKramer, Andreas; Ghysels, An; Wang, Eric; Venable, Richard M.; Klauda, Jeffery B.; Brooks, Bernard R.; Pastor, Richard W.
err分享
err收藏
Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2020-02-14
err3
errOAAI
errKraemer, Andreas; Hudson, Phillip S.; Jones, Michael R.; Brooks, Bernard R.
err分享
err收藏
Permeability of membranes in the liquid ordered and liquid disordered phases
errNATURE COMMUNICATIONS
IF15.7
err2019-12-09
err83
errOAAI
errGhysels, An; Kramer, Andreas; Venable, Richard M.; Teague, Walter E., Jr.; Lyman, Edward; Gawrisch, Klaus; Pastor, Richard W.
err分享
err收藏
Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-04-19
err29
errOAAI
errKraemer, Andreas; Pickard, Frank C.; Huang, Jing; Venable, Richard M.; Simmonett, Andrew C.; Reith, Dirk; Kirschner, Karl N.; Pastor, Richard W.; Brooks, Bernard R.
err分享
err收藏
Membrane Permeability from Conventional MD Simulations: Counting Transitions vs. Bayesian Analysis
errBIOPHYSICAL JOURNAL
IF3.1
err2019-02-01
err0
errOAAI
errKramer, Andreas; Venable, Richard M.; Wang, Eric Z.; Brooks, Bernard R.; Pastor, Richard W.
err分享
err收藏
Numerical optimisation of the pseudopotential-based lattice Boltzmann method基于伪势的格子Boltzmann方法的数值优化
errnature computational science
IF3.7
err2016-11-01
err4
PREAI
errKuellmer, Knut; Kraemer, Andreas; Reith, Dirk; Joppich, Wolfgang; Foysi, Holger
err分享
err收藏
Automated parameterization of intermolecular pair potentials using global optimization techniques
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2014-12-01
err15
errOAAI
errKraemer, Andreas; Huelsmann, Marco; Koeddermann, Thorsten; Reith, Dirk
err分享
err收藏
Effect of initiation mechanism of polymerization on the thermal degradation products of poly(N-phenylallylnadimide)
errJOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
IF6.2
err2004-08-01
err1
PREAI
errVijayakumar, CT; Lederer, K; Kramer, A
err分享
err收藏
Complexity of scheduling problems with multi-purpose machines
errANNALS OF OPERATIONS RESEARCH
IF4.5
err1997-01-01
err58
PREAI
errBrucker, P; Jurisch, B; Kramer, A
err分享
err收藏

研究方向

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合作学者
合作期刊
A
Alexander D. MacKerell
H 指数: 107 · 论文数: 771
B
Bernard R. Brooks
H 指数: 76 · 论文数: 419
R
Richard W. Pastor
H 指数: 73 · 论文数: 282
F
Frank Noé
H 指数: 70 · 论文数: 405
K
Klaus Gawrisch
H 指数: 62 · 论文数: 267
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