Supporting Data for "Decoding Peptide/C-SH2 Domain Interactions in SHP2: A Molecular Framework for Rational Inhibitor Development"

Supporting Data for : Decoding Peptide/C-SH2 Domain Interactions in SHP2: A Molecular Framework for Rational Inhibitor Development C. Innamorati, P. Calligari, L. Bruno, G. Bocchinfuso, L. Stella Work submitted to the Journal of Chemical Information and Modeling. Data structure: forcefield amber99sb-ildn_pY input mdpfile output GAB1 IRS1 IRS1_E-2 PD1 PD1_E-3 PD1_R+4 PD1_W+5 PD1FULL topologies GAB1 IRS1 IRS1_E-2 PD1 PD1_E-3 PD1_R+4 PD1_W+5 PD1FULL