Maghesree Chakraborty
Affiliations: | University of Rochester, Rochester, NY |
Area:
Computational Chemistry, Molecular DynamicsGoogle:
"Maghesree Chakraborty"Mean distance: (not calculated yet)
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Publications
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| Li Z, Wellawatte GP, Chakraborty M, et al. (2021) Correction: Graph neural network based coarse-grained mapping prediction. Chemical Science. 12: 11922 |
| Yang Z, Chakraborty M, White AD. (2021) Predicting chemical shifts with graph neural networks. Chemical Science. 12: 10802-10809 |
| Li Z, Wellawatte GP, Chakraborty M, et al. (2020) Graph neural network based coarse-grained mapping prediction. Chemical Science. 11: 9524-9531 |
| Amirkulova DB, Chakraborty M, White AD. (2020) Experimentally Consistent Simulation of Aβ Peptide with a Minimal NMR Bias. The Journal of Physical Chemistry. B |
| Chakraborty M, Xu J, White AD. (2020) Is preservation of symmetry necessary for coarse-graining? Physical Chemistry Chemical Physics : Pccp |
| Barrett R, Chakraborty M, Amirkulova D, et al. (2020) HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine Journal of Open Source Software. 5: 2367 |
| Chakraborty M, Ziatdinov M, Dyck O, et al. (2020) Reconstruction of the interatomic forces from dynamic scanning transmission electron microscopy data Journal of Applied Physics. 127: 224301 |
| Li Z, Wellawatte GP, Chakraborty M, et al. (2020) Graph neural network based coarse-grained mapping prediction Chemical Science. 11: 9524-9531 |
| Chakraborty M, Xu C, White AD. (2018) Encoding and selecting coarse-grain mapping operators with hierarchical graphs. The Journal of Chemical Physics. 149: 134106 |