Use of Molecular Dynamics for the Refinement of an Electrostatic Model for the In Silico Design of a Polymer Antidote for the Anticoagulant Fondaparinux
Figure 4
Snapshot of the complexes: (a) R4-1 (ball and stick) and fondaparinux (stick) in a model system consisting of 1 R4-1 molecule, 1 fondaparinux molecule, 2,600 water molecules, and 7 Na+ atoms; and (b) R6-1 (ball and stick) and fondaparinux (stick) in a model system consisting of 1 R6-1 molecule, 1 fondaparinux molecule, 2,600 water molecules, and 6 Na+ atoms. In both cases the centroid-centroid distance is 8.5 Å. Water molecules and Na+ atoms are deleted for clarity.
