Bend and snap: computationally exploring the helix bias for classifying Abl kinase allosteric modulators

MD simulations trajectories generated with Desmond, systems prepared on Maestro (2024v3) with OPLS4 force-field within a cubic box of 13Ang with TIP3P water molecules and NaCl counter ions. Sampling details in the respective publication. 1553- ABL1_3K5V_GNF1554- ABL1_3K5V_apo1555- ABL1_3K5V_441296601556- ABL1_3K5V_DPH1557- ABL1_3PYY_GNF1558- ABL1_3PYY_apo1559- ABL1_3PYY_441296601560- ABL1_3PYY_DPH1561- ABL_3K5V_Tool4_ifd1562- ABL_3K5V_Tool5_ifd 1565- ABL_3PYY_Tool4_ifd1566- ABL_3PYY_Tool5_ifd1567_ABL1_3K5V_cpd511568_ABL1_3PYY_cpd51