NMR experiments require sequences of radio frequency (RF) pulses to manipulate nuclear spins. Signal is lost due to non-uniform excitation of nuclear spins resonating at different energies (chemical ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Free-energy perturbation (FEP) calculations have emerged as a promising tool for the ...
This dataset contains ligand conformations and docking scores for 1.4 billion molecules docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro, NSP15, PLPro, RDRP, ...
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