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2020 – today
- 2023
[j2]Daipayan Sarkar
, Hyungro Lee, John W. Vant, Matteo Turilli, Josh Vincent Vermaas, Shantenu Jha, Abhishek Singharoy:
Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting. J. Chem. Inf. Model. 63(18): 5834-5846 (2023)- [d1]Daipayan Sarkar, Hyungro Lee, John W. Vant, Matteo Turilli, Josh Vincent Vermaas, Shantenu Jha, Abhishek Singharoy:
Data for manuscript "Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting". Zenodo, 2023
- 2021
- [i1]John Kevin Cava, John W. Vant, Nicholas Ho, Ankita Shulka, Pavan K. Turaga, Ross Maciejewski, Abhishek Singharoy:
Towards Conditional Generation of Minimal Action Potential Pathways for Molecular Dynamics. CoRR abs/2111.14053 (2021) - 2020
- [j1]John W. Vant, Shae-Lynn J. Lahey, Kalyanashis Jana, Mrinal Shekhar, Daipayan Sarkar, Barbara H. Munk, Ulrich Kleinekathöfer, Sumit Mittal, Christopher N. Rowley, Abhishek Singharoy:
Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials. J. Chem. Inf. Model. 60(5): 2591-2604 (2020)
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