Fig. 7

Computational solvent mapping analysis for the PD-L1 protein using GIST over 100 ns restrained MD simulation. Water molecules are coloured according to the sign of their corresponding K_ss scores where blue colour means energetically unfavourable hydration sites (unhappy/easy to displace water) and red coloured waters designates the favourable hydration sites (happy/hard to displace water). The 5J89LIG small molecule is overplayed to the structure to provide a direct structural interpretation of the hydration site. Surface residue patches are coloured according to their corresponding properties, where red patches indicate negatively charged residues, blue patches indicate positively charged residues, grey patches indicate neutral residues