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Sukanya Sasmal
Sukanya Sasmal
University of California, Irvine
Ligand (biochemistry)
Chemistry
Ligand
Docking (dog)
Docking (molecular)
4
Papers
30
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Sampling conformational changes of bound ligands using Nonequilibrium Candidate Monte Carlo
2020
Journal of Chemical Theory and Computation
Sukanya Sasmal
Samuel C. Gill
Nathan M. Lim
David L. Mobley
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Citations (9)
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
2019
Journal of Computer-aided Molecular Design
Léa El-Khoury
Diogo Santos-Martins
Sukanya Sasmal
Jérôme Eberhardt
Giulia Bianco
Francesca Alessandra Ambrosio
Leonardo Solis-Vasquez
Andreas Koch
Stefano Forli
David L. Mobley
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Citations (17)
D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors
2019
ChemRxiv
Sukanya Sasmal
Léa El-Khoury
David L. Mobley
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D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors
2019
Journal of Computer-aided Molecular Design
Sukanya Sasmal
Léa El-Khoury
David L. Mobley
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Citations (4)
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