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Physical Chemistry

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Theoretical and Computational Chemistry

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Sukanya Sasmal

3 results in Authors: Sukanya Sasmal

Theoretical and Computational Chemistry

D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

Sukanya Sasmal, Léa El Khoury, David Mobley

Version 2 posted 18 September 2019

765

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Theoretical and Computational Chemistry

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérome Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David Mobley

Version 1 posted 24 June 2019

1,527

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Theoretical and Computational Chemistry

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Sukanya Sasmal, Samuel C. Gill, Nathan M. Lim, David Mobley

Version 1 posted 23 October 2019

959

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